(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid

C14H17NO4 — CID 110834780

IUPAC(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C)ccc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-9-5-6-10(12(8-9)19-2)13(16)15-7-3-4-11(15)14(17)18/h5-6,8,11H,3-4,7H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyHEZQRUWMMJQRFM-NSHDSACASA-N
MW263.29 g/mol
LogP1.69
Rot. Bonds3

About (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 110834780) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID110834780
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C)ccc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-9-5-6-10(12(8-9)19-2)13(16)15-7-3-4-11(15)14(17)18/h5-6,8,11H,3-4,7H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyHEZQRUWMMJQRFM-NSHDSACASA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727
(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922032
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
1-(2-fluoro-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 62514425
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
(2-methoxy-4-methylphenyl)-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 96574706
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 110834780) is (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid is COc1cc(C)ccc1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HEZQRUWMMJQRFM-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-5-6-10(12(8-9)19-2)13(16)15-7-3-4-11(15)14(17)18/h5-6,8,11H,3-4,7H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 110834780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).