tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride

C44H58ClF4N3O8 — CID 160749239

IUPACtert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)Cc2ccc(OC(F)F)cc2)CC1.Cl.O=C(Cc1ccc(OC(F)F)cc1)C1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C24H32F2N2O5.C20H25F2NO3.ClH/c1-24(2,3)33-23(31)28-12-4-5-19(28)21(30)27-13-10-17(11-14-27)20(29)15-16-6-8-18(9-7-16)32-22(25)26;21-20(22)26-17-7-5-14(6-8-17)13-18(24)15-9-11-23(12-10-15)19(25)16-3-1-2-4-16;/h6-9,17,19,22H,4-5,10-15H2,1-3H3;5-8,15-16,20H,1-4,9-13H2;1H/t19-;;/m1../s1
InChIKeyZSNWMRDNLSKCDO-JQDLGSOUSA-N
MW868.41 g/mol
LogP8.29
Rot. Bonds12

About tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride

tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride (PubChem CID 160749239) has the molecular formula C44H58ClF4N3O8 and a molecular weight of 868.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride
PubChem CID160749239
Molecular FormulaC44H58ClF4N3O8
Molecular Weight868.41 g/mol
Exact Mass867.38
IUPAC Nametert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)Cc2ccc(OC(F)F)cc2)CC1.Cl.O=C(Cc1ccc(OC(F)F)cc1)C1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C24H32F2N2O5.C20H25F2NO3.ClH/c1-24(2,3)33-23(31)28-12-4-5-19(28)21(30)27-13-10-17(11-14-27)20(29)15-16-6-8-18(9-7-16)32-22(25)26;21-20(22)26-17-7-5-14(6-8-17)13-18(24)15-9-11-23(12-10-15)19(25)16-3-1-2-4-16;/h6-9,17,19,22H,4-5,10-15H2,1-3H3;5-8,15-16,20H,1-4,9-13H2;1H/t19-;;/m1../s1
InChIKeyZSNWMRDNLSKCDO-JQDLGSOUSA-N
XLogP8.29
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.41
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl 4-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 134059870
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
1-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-2-carboxylic acid
CID 119176054
(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6351223
tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124556542
tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124556313
tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 39683346
tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60578065
tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124554785

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride?
The IUPAC name of tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride (CID 160749239) is tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride.
What is the SMILES notation for tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride?
The canonical SMILES for tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)Cc2ccc(OC(F)F)cc2)CC1.Cl.O=C(Cc1ccc(OC(F)F)cc1)C1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride?
The InChIKey is ZSNWMRDNLSKCDO-JQDLGSOUSA-N. The full InChI is InChI=1S/C24H32F2N2O5.C20H25F2NO3.ClH/c1-24(2,3)33-23(31)28-12-4-5-19(28)21(30)27-13-10-17(11-14-27)20(29)15-16-6-8-18(9-7-16)32-22(25)26;21-20(22)26-17-7-5-14(6-8-17)13-18(24)15-9-11-23(12-10-15)19(25)16-3-1-2-4-16;/h6-9,17,19,22H,4-5,10-15H2,1-3H3;5-8,15-16,20H,1-4,9-13H2;1H/t19-;;/m1../s1.
What are the key properties of tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride?
tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride has a molecular weight of 868.41 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate;1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-[4-(difluoromethoxy)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 160749239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).