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

C16H22N2O6 — CID 119910886

IUPAC(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC(=O)CN2CCC[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H22N2O6/c1-22-12-7-10(8-13(23-2)15(12)24-3)17-14(19)9-18-6-4-5-11(18)16(20)21/h7-8,11H,4-6,9H2,1-3H3,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyQDJSAOIPRCYWMD-NSHDSACASA-N
MW338.36 g/mol
LogP1.20
Rot. Bonds7

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

(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910886) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID119910886
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC(=O)CN2CCC[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H22N2O6/c1-22-12-7-10(8-13(23-2)15(12)24-3)17-14(19)9-18-6-4-5-11(18)16(20)21/h7-8,11H,4-6,9H2,1-3H3,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyQDJSAOIPRCYWMD-NSHDSACASA-N
XLogP1.20
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]piperidine-2-carboxamide
CID 40918330
N-(3,5-dichlorophenyl)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxamide
CID 46406174
2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 56542184
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 42950760
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 22878862
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
1-[2-(4-acetylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442043
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
1-[2-oxo-2-(3-propan-2-ylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 43441925
1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909301

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid (CID 119910886) is (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid is COc1cc(NC(=O)CN2CCC[C@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QDJSAOIPRCYWMD-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O6/c1-22-12-7-10(8-13(23-2)15(12)24-3)17-14(19)9-18-6-4-5-11(18)16(20)21/h7-8,11H,4-6,9H2,1-3H3,(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 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-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).