(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid

C16H22N2O3 — CID 947297

IUPAC(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12(15(19)20)17-16(21)18-9-7-14(8-10-18)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyMINDLPADVDNZHU-LBPRGKRZSA-N
MW290.36 g/mol
LogP2.12
Rot. Bonds4

About (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid

(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid (PubChem CID 947297) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid
PubChem CID947297
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12(15(19)20)17-16(21)18-9-7-14(8-10-18)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyMINDLPADVDNZHU-LBPRGKRZSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid (CID 947297) is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid is C[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid?
The InChIKey is MINDLPADVDNZHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(15(19)20)17-16(21)18-9-7-14(8-10-18)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid?
(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 947297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).