benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate

C25H29F2NO4 — CID 59134780

IUPACbenzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C25H29F2NO4/c1-25(2,3)32-24(30)28(4)18-13-20(19-11-10-17(26)12-22(19)27)21(14-18)23(29)31-15-16-8-6-5-7-9-16/h5-12,18,20-21H,13-15H2,1-4H3/t18-,20+,21-/m1/s1
InChIKeyGSZXIUSFTPUGEB-HLAWJBBLSA-N
MW445.51 g/mol
LogP5.44
Rot. Bonds5

About benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate

benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate (PubChem CID 59134780) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate
PubChem CID59134780
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Namebenzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C25H29F2NO4/c1-25(2,3)32-24(30)28(4)18-13-20(19-11-10-17(26)12-22(19)27)21(14-18)23(29)31-15-16-8-6-5-7-9-16/h5-12,18,20-21H,13-15H2,1-4H3/t18-,20+,21-/m1/s1
InChIKeyGSZXIUSFTPUGEB-HLAWJBBLSA-N
XLogP5.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
tert-butyl N-[(1S,3S,4S)-3-(hydroxymethyl)-4-phenylcyclopentyl]-N-methylcarbamate
CID 18345112
benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate
CID 167690175
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
CID 67148314
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate (CID 59134780) is benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate is CN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate?
The InChIKey is GSZXIUSFTPUGEB-HLAWJBBLSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-25(2,3)32-24(30)28(4)18-13-20(19-11-10-17(26)12-22(19)27)21(14-18)23(29)31-15-16-8-6-5-7-9-16/h5-12,18,20-21H,13-15H2,1-4H3/t18-,20+,21-/m1/s1.
What are the key properties of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate?
benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 59134780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).