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

C35H49N3O3 — CID 54561571

IUPACbenzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate
SMILESCCCCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H49N3O3/c1-2-3-21-38(35(40)41-27-28-13-7-4-8-14-28)32-19-22-36(23-20-32)24-31-25-37(34(39)30-17-11-6-12-18-30)26-33(31)29-15-9-5-10-16-29/h4-5,7-10,13-16,30-33H,2-3,6,11-12,17-27H2,1H3/t31-,33+/m0/s1
InChIKeyZQXJTNHCDIBPTR-CQTOTRCISA-N
MW559.80 g/mol
LogP6.71
Rot. Bonds10

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

benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 54561571) has the molecular formula C35H49N3O3 and a molecular weight of 559.80 g/mol. Its IUPAC name is benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate
PubChem CID54561571
Molecular FormulaC35H49N3O3
Molecular Weight559.80 g/mol
Exact Mass559.38
IUPAC Namebenzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate
SMILESCCCCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H49N3O3/c1-2-3-21-38(35(40)41-27-28-13-7-4-8-14-28)32-19-22-36(23-20-32)24-31-25-37(34(39)30-17-11-6-12-18-30)26-33(31)29-15-9-5-10-16-29/h4-5,7-10,13-16,30-33H,2-3,6,11-12,17-27H2,1H3/t31-,33+/m0/s1
InChIKeyZQXJTNHCDIBPTR-CQTOTRCISA-N
XLogP6.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate (CID 54561571) is benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate is CCCCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is ZQXJTNHCDIBPTR-CQTOTRCISA-N. The full InChI is InChI=1S/C35H49N3O3/c1-2-3-21-38(35(40)41-27-28-13-7-4-8-14-28)32-19-22-36(23-20-32)24-31-25-37(34(39)30-17-11-6-12-18-30)26-33(31)29-15-9-5-10-16-29/h4-5,7-10,13-16,30-33H,2-3,6,11-12,17-27H2,1H3/t31-,33+/m0/s1.
What are the key properties of benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate?
benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 559.80 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 54561571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).