tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate

C31H44N2O2 — CID 59045486

IUPACtert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H44N2O2/c1-31(2,3)35-30(34)32-28-21-27(29(22-28)26-15-8-5-9-16-26)23-33-19-17-25(18-20-33)14-10-13-24-11-6-4-7-12-24/h4-9,11-12,15-16,25,27-29H,10,13-14,17-23H2,1-3H3,(H,32,34)/t27-,28?,29-/m1/s1
InChIKeyHRGHDFPOZGOEMZ-JWJOAQAPSA-N
MW476.71 g/mol
LogP6.81
Rot. Bonds8

About tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate

tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate (PubChem CID 59045486) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
PubChem CID59045486
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC Nametert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H44N2O2/c1-31(2,3)35-30(34)32-28-21-27(29(22-28)26-15-8-5-9-16-26)23-33-19-17-25(18-20-33)14-10-13-24-11-6-4-7-12-24/h4-9,11-12,15-16,25,27-29H,10,13-14,17-23H2,1-3H3,(H,32,34)/t27-,28?,29-/m1/s1
InChIKeyHRGHDFPOZGOEMZ-JWJOAQAPSA-N
XLogP6.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 22982761
N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 22982753
benzyl N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate;benzyl N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 90747890
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 91356325
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid
CID 142033537
tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436
tert-butyl N-[4-[[(2-phenylcyclopropyl)amino]methyl]cyclohexyl]carbamate
CID 77144961
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid
CID 163561576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate (CID 59045486) is tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The InChIKey is HRGHDFPOZGOEMZ-JWJOAQAPSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-31(2,3)35-30(34)32-28-21-27(29(22-28)26-15-8-5-9-16-26)23-33-19-17-25(18-20-33)14-10-13-24-11-6-4-7-12-24/h4-9,11-12,15-16,25,27-29H,10,13-14,17-23H2,1-3H3,(H,32,34)/t27-,28?,29-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate has a molecular weight of 476.71 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 59045486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).