(2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid

C16H21NO6 — CID 118689684

IUPAC(2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H21NO6/c1-2-10(9-7-12(18)14(20)13(19)8-9)15(21)17-6-4-3-5-11(17)16(22)23/h7-8,10-11,18-20H,2-6H2,1H3,(H,22,23)/t10-,11-/m0/s1
InChIKeySWIWRXUIAXRWIR-QWRGUYRKSA-N
MW323.35 g/mol
LogP1.76
Rot. Bonds4

About (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid

(2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid (PubChem CID 118689684) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid
PubChem CID118689684
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H21NO6/c1-2-10(9-7-12(18)14(20)13(19)8-9)15(21)17-6-4-3-5-11(17)16(22)23/h7-8,10-11,18-20H,2-6H2,1H3,(H,22,23)/t10-,11-/m0/s1
InChIKeySWIWRXUIAXRWIR-QWRGUYRKSA-N
XLogP1.76
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)butanoyl]piperidine-2-carboxylic acid
CID 120684614
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
ethane;(2S)-1-[(2S)-2-(3-formyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid;2-(3,4,5-trimethoxyphenyl)acetic acid;(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 160559347
1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid
CID 65228427
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-(2-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 131497998
1-(2-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 43092200
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2S)-1-(2,2-difluoroacetyl)piperidine-2-carboxylic acid
CID 103513364
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
(2R)-1-[2-amino-2-(4-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 106312491

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid (CID 118689684) is (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid?
The InChIKey is SWIWRXUIAXRWIR-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21NO6/c1-2-10(9-7-12(18)14(20)13(19)8-9)15(21)17-6-4-3-5-11(17)16(22)23/h7-8,10-11,18-20H,2-6H2,1H3,(H,22,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(3,4,5-trihydroxyphenyl)butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118689684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).