tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate

C30H38FN3O2 — CID 134961808

IUPACtert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H38FN3O2/c1-29(2,3)36-28(35)33-27-14-8-13-26(27)30(21-32,24-11-7-12-25(31)19-24)23-15-17-34(18-16-23)20-22-9-5-4-6-10-22/h4-7,9-12,19,23,26-27H,8,13-18,20H2,1-3H3,(H,33,35)/t26-,27-,30+/m0/s1
InChIKeyNLSCUAKKZXLFMW-FEVNIDIWSA-N
MW491.65 g/mol
LogP6.19
Rot. Bonds6

About tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate

tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 134961808) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
PubChem CID134961808
Molecular FormulaC30H38FN3O2
Molecular Weight491.65 g/mol
Exact Mass491.29
IUPAC Nametert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H38FN3O2/c1-29(2,3)36-28(35)33-27-14-8-13-26(27)30(21-32,24-11-7-12-25(31)19-24)23-15-17-34(18-16-23)20-22-9-5-4-6-10-22/h4-7,9-12,19,23,26-27H,8,13-18,20H2,1-3H3,(H,33,35)/t26-,27-,30+/m0/s1
InChIKeyNLSCUAKKZXLFMW-FEVNIDIWSA-N
XLogP6.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
tert-butyl N-[1-(3-cyano-3,3-diphenylpropyl)piperidin-4-yl]carbamate
CID 71455851
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate
CID 134961222
tert-Butyl ((1S,2R)-2-((S)-(1-benzylpiperidin-4-yl)(cyano)(3-fluorophenyl)methyl)cyclopentyl)carbamate
CID 134961225
methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 134961811
tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate
CID 102469522
tert-butyl N-[(1S)-1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate
CID 132500401
tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate
CID 154715084
Tert-butyl benzyl-2-((tert-butoxycarbonyl)amino)-1-(3-fluorophenyl)propyl)carbamate
CID 171661715
tert-butyl N-[(3R,4R)-1-benzyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 16202789
tert-butyl N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]carbamate
CID 18326609
(3-(4-Cyano-4-(2,4-difluorophenyl)piperidin-1-yl)propyl)carbamic acid tert-butyl ester
CID 18353383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 134961808) is tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is NLSCUAKKZXLFMW-FEVNIDIWSA-N. The full InChI is InChI=1S/C30H38FN3O2/c1-29(2,3)36-28(35)33-27-14-8-13-26(27)30(21-32,24-11-7-12-25(31)19-24)23-15-17-34(18-16-23)20-22-9-5-4-6-10-22/h4-7,9-12,19,23,26-27H,8,13-18,20H2,1-3H3,(H,33,35)/t26-,27-,30+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 491.65 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 134961808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).