benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate

C32H43N3O3 — CID 54357255

IUPACbenzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C32H43N3O3/c1-33(32(37)38-24-25-11-5-2-6-12-25)29-17-19-34(20-18-29)21-28-22-35(31(36)27-15-9-4-10-16-27)23-30(28)26-13-7-3-8-14-26/h2-3,5-8,11-14,27-30H,4,9-10,15-24H2,1H3/t28-,30+/m0/s1
InChIKeyUJZADXWXRBPCLV-MFMCTBQISA-N
MW517.71 g/mol
LogP5.54
Rot. Bonds7

About benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate

benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 54357255) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID54357255
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC Namebenzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C32H43N3O3/c1-33(32(37)38-24-25-11-5-2-6-12-25)29-17-19-34(20-18-29)21-28-22-35(31(36)27-15-9-4-10-16-27)23-30(28)26-13-7-3-8-14-26/h2-3,5-8,11-14,27-30H,4,9-10,15-24H2,1H3/t28-,30+/m0/s1
InChIKeyUJZADXWXRBPCLV-MFMCTBQISA-N
XLogP5.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

[1-((3S,4S)-1-Benzyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490012
Carbamic acid, [1-[[(3S,4S)-1-(cyclopentylcarbonyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]ethyl-, phenylmethyl ester
CID 490017
Carbamic acid, [1-[[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]ethyl-, phenylmethyl ester
CID 490013
[1-((3S,4S)-1-Cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490016
benzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 16728324
Ethyl-{1-[(3S,4S)-1-(naphthalene-1-carbonyl)-4-phenyl-pyrrolidin-3-ylmethyl]-piperidin-4-yl}-carbamic acid benzyl ester
CID 44325542
N-[1-(3,3-diphenylpropyl)-4-piperidinyl]-N-methyl-4-methoxycarbonylphenylacetamide
CID 44392103
benzyl N-[1-[[(3aS,4S,5S)-4-phenylspiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclohexane]-5-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 44373721
4-fluorobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 49798081
Benzyl {1-[5-(benzyloxy)-3-phenylhexyl]piperidin-4-yl}ethylcarbamate
CID 3010255
Mlv 3076
CID 128596
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-cis)-
CID 13713344

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate (CID 54357255) is benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is UJZADXWXRBPCLV-MFMCTBQISA-N. The full InChI is InChI=1S/C32H43N3O3/c1-33(32(37)38-24-25-11-5-2-6-12-25)29-17-19-34(20-18-29)21-28-22-35(31(36)27-15-9-4-10-16-27)23-30(28)26-13-7-3-8-14-26/h2-3,5-8,11-14,27-30H,4,9-10,15-24H2,1H3/t28-,30+/m0/s1.
What are the key properties of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate?
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 517.71 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 54357255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).