benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide

C143H158F10N4O21S-2 — CID 157293651

IUPACbenzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide
SMILESC.C.C.C.O=C(OCc1ccccc1)[C@@H]1CC(N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1CC(NC2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@@H](N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@H](N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.[S-2]
InChIInChI=1S/3C32H33F2NO5.C24H27F2NO3.C19H16F2O3.4CH4.S/c3*33-24-11-12-27(30(34)17-24)28-18-26(19-29(28)31(36)39-20-22-7-3-1-4-8-22)35(25-13-15-38-16-14-25)32(37)40-21-23-9-5-2-6-10-23;25-17-6-7-20(23(26)12-17)21-13-19(27-18-8-10-29-11-9-18)14-22(21)24(28)30-15-16-4-2-1-3-5-16;20-13-6-7-15(18(21)8-13)16-9-14(22)10-17(16)19(23)24-11-12-4-2-1-3-5-12;;;;;/h3*1-12,17,25-26,28-29H,13-16,18-21H2;1-7,12,18-19,21-22,27H,8-11,13-15H2;1-8,16-17H,9-11H2;4*1H4;/q;;;;;;;;;-2/t26?,28-,29+;26-,28+,29-;26-,28-,29+;19?,21-,22+;16-,17+;;;;;/m01000...../s1
InChIKeyBBBYGIXJEPQSTP-AQOYZECZSA-N
MW2490.89 g/mol
LogP29.82
Rot. Bonds34

About benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide

benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide (PubChem CID 157293651) has the molecular formula C143H158F10N4O21S-2 and a molecular weight of 2490.89 g/mol. Its IUPAC name is benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide.

Molecular Properties

Compound Namebenzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide
PubChem CID157293651
Molecular FormulaC143H158F10N4O21S-2
Molecular Weight2490.89 g/mol
Exact Mass2489.10
IUPAC Namebenzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide
SMILESC.C.C.C.O=C(OCc1ccccc1)[C@@H]1CC(N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1CC(NC2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@@H](N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@H](N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.[S-2]
InChIInChI=1S/3C32H33F2NO5.C24H27F2NO3.C19H16F2O3.4CH4.S/c3*33-24-11-12-27(30(34)17-24)28-18-26(19-29(28)31(36)39-20-22-7-3-1-4-8-22)35(25-13-15-38-16-14-25)32(37)40-21-23-9-5-2-6-10-23;25-17-6-7-20(23(26)12-17)21-13-19(27-18-8-10-29-11-9-18)14-22(21)24(28)30-15-16-4-2-1-3-5-16;20-13-6-7-15(18(21)8-13)16-9-14(22)10-17(16)19(23)24-11-12-4-2-1-3-5-12;;;;;/h3*1-12,17,25-26,28-29H,13-16,18-21H2;1-7,12,18-19,21-22,27H,8-11,13-15H2;1-8,16-17H,9-11H2;4*1H4;/q;;;;;;;;;-2/t26?,28-,29+;26-,28+,29-;26-,28-,29+;19?,21-,22+;16-,17+;;;;;/m01000...../s1
InChIKeyBBBYGIXJEPQSTP-AQOYZECZSA-N
XLogP29.82
TPSA286.14 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002490.89
LogP ≤ 529.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide with MolForge

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Related Compounds

benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate
CID 59134780
trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate
CID 59134783
benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid
CID 158709542
3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702926
benzyl N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 110751299
benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate
CID 11382709
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 21035098
benzyl dioxepane-3-carboxylate
CID 174990901
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
1-(2,4-difluorophenyl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797495

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide?
The IUPAC name of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide (CID 157293651) is benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide.
What is the SMILES notation for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide?
The canonical SMILES for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide is C.C.C.C.O=C(OCc1ccccc1)[C@@H]1CC(N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1CC(NC2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@@H](N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@H](N(C(=O)OCc2ccccc2)C2CCOCC2)C[C@H]1c1ccc(F)cc1F.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.[S-2].
What is the InChIKey of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide?
The InChIKey is BBBYGIXJEPQSTP-AQOYZECZSA-N. The full InChI is InChI=1S/3C32H33F2NO5.C24H27F2NO3.C19H16F2O3.4CH4.S/c3*33-24-11-12-27(30(34)17-24)28-18-26(19-29(28)31(36)39-20-22-7-3-1-4-8-22)35(25-13-15-38-16-14-25)32(37)40-21-23-9-5-2-6-10-23;25-17-6-7-20(23(26)12-17)21-13-19(27-18-8-10-29-11-9-18)14-22(21)24(28)30-15-16-4-2-1-3-5-16;20-13-6-7-15(18(21)8-13)16-9-14(22)10-17(16)19(23)24-11-12-4-2-1-3-5-12;;;;;/h3*1-12,17,25-26,28-29H,13-16,18-21H2;1-7,12,18-19,21-22,27H,8-11,13-15H2;1-8,16-17H,9-11H2;4*1H4;/q;;;;;;;;;-2/t26?,28-,29+;26-,28+,29-;26-,28-,29+;19?,21-,22+;16-,17+;;;;;/m01000...../s1.
What are the key properties of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide?
benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide has a molecular weight of 2490.89 g/mol, XLogP of 29.82, 34 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;methane;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-(oxan-4-ylamino)cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[oxan-4-yl(phenylmethoxycarbonyl)amino]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;sulfide is sourced from PubChem (CID 157293651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).