(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate

C18H25N2O3- — CID 7588435

IUPAC(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)[O-]
InChIInChI=1S/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyRZJJBYLCZZUUJP-INIZCTEOSA-M
MW317.41 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate

(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate (PubChem CID 7588435) has the molecular formula C18H25N2O3- and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
PubChem CID7588435
Molecular FormulaC18H25N2O3-
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)[O-]
InChIInChI=1S/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyRZJJBYLCZZUUJP-INIZCTEOSA-M
XLogP1.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 69164400
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate
CID 97260919
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
3-amino-N-[1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-methylbutanamide
CID 120500592
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate (CID 7588435) is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
The InChIKey is RZJJBYLCZZUUJP-INIZCTEOSA-M. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate has a molecular weight of 317.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7588435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).