benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid

C25H27N3O2 — CID 174109707

IUPACbenzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CCCN[C@H]1Cc1cccc(-c2ccccc2)n1
InChIInChI=1S/C25H27N3O2/c29-25(30)28(18-19-9-3-1-4-10-19)24-15-8-16-26-23(24)17-21-13-7-14-22(27-21)20-11-5-2-6-12-20/h1-7,9-14,23-24,26H,8,15-18H2,(H,29,30)/t23-,24-/m0/s1
InChIKeyPSZVLFOCCLHPGV-ZEQRLZLVSA-N
MW401.51 g/mol
LogP4.59
Rot. Bonds6

About benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid

benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid (PubChem CID 174109707) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid
PubChem CID174109707
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Namebenzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CCCN[C@H]1Cc1cccc(-c2ccccc2)n1
InChIInChI=1S/C25H27N3O2/c29-25(30)28(18-19-9-3-1-4-10-19)24-15-8-16-26-23(24)17-21-13-7-14-22(27-21)20-11-5-2-6-12-20/h1-7,9-14,23-24,26H,8,15-18H2,(H,29,30)/t23-,24-/m0/s1
InChIKeyPSZVLFOCCLHPGV-ZEQRLZLVSA-N
XLogP4.59
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
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CID 122441352
N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide
CID 177003811
N-benzyl-N-cyclopropylpiperidine-2-carboxamide
CID 43579225
benzyl-[(3S,4R)-3-methoxypiperidin-4-yl]carbamic acid
CID 168862112
N-benzyl-N-cyclopentyl-2-phenyl-1,8-naphthyridine-4-carboxamide
CID 140502919
benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658752
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
N-benzyl-N-cyclopropyl-3-ethylpyrrolidine-3-carboxamide
CID 63138591
2-benzylpiperidin-3-ol;hydrochloride
CID 115036439
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid (CID 174109707) is benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid is O=C(O)N(Cc1ccccc1)[C@H]1CCCN[C@H]1Cc1cccc(-c2ccccc2)n1.
What is the InChIKey of benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid?
The InChIKey is PSZVLFOCCLHPGV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-25(30)28(18-19-9-3-1-4-10-19)24-15-8-16-26-23(24)17-21-13-7-14-22(27-21)20-11-5-2-6-12-20/h1-7,9-14,23-24,26H,8,15-18H2,(H,29,30)/t23-,24-/m0/s1.
What are the key properties of benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid?
benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid has a molecular weight of 401.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3S)-2-[(6-phenyl-2-pyridinyl)methyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 174109707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).