(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid

C17H23NO6 — CID 22878862

IUPAC(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(=O)CN2CCCC[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H23NO6/c1-22-14-8-11(9-15(23-2)16(14)24-3)13(19)10-18-7-5-4-6-12(18)17(20)21/h8-9,12H,4-7,10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyJGTKLJWZAOTTEI-LBPRGKRZSA-N
MW337.37 g/mol
LogP1.83
Rot. Bonds7

About (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid

(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid (PubChem CID 22878862) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid
PubChem CID22878862
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(=O)CN2CCCC[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H23NO6/c1-22-14-8-11(9-15(23-2)16(14)24-3)13(19)10-18-7-5-4-6-12(18)17(20)21/h8-9,12H,4-7,10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyJGTKLJWZAOTTEI-LBPRGKRZSA-N
XLogP1.83
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119910886
(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 139629637
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-2-carboxylic acid
CID 82224047
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]piperidine-2-carboxamide
CID 40918330
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420
1-[(4-methoxynaphthalen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040364
1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 16770156
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183567
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 70212018

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid (CID 22878862) is (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid is COc1cc(C(=O)CN2CCCC[C@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid?
The InChIKey is JGTKLJWZAOTTEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23NO6/c1-22-14-8-11(9-15(23-2)16(14)24-3)13(19)10-18-7-5-4-6-12(18)17(20)21/h8-9,12H,4-7,10H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid?
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 22878862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).