(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C14H17NO4 — CID 95020177

IUPAC(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1
InChIInChI=1S/C14H17NO4/c1-14(13(17)18)6-7-15(9-14)12(16)10-4-3-5-11(8-10)19-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyLMBLNQSGKBHNKB-AWEZNQCLSA-N
MW263.29 g/mol
LogP1.63
Rot. Bonds3

About (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 95020177) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID95020177
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1
InChIInChI=1S/C14H17NO4/c1-14(13(17)18)6-7-15(9-14)12(16)10-4-3-5-11(8-10)19-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyLMBLNQSGKBHNKB-AWEZNQCLSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125133759
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(2-hydroxy-4-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146777
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124695731
1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257609
1-(3-methoxybenzoyl)-3,3-dimethylpiperidin-4-one
CID 115269709
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 95020177) is (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid is COc1cccc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LMBLNQSGKBHNKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(13(17)18)6-7-15(9-14)12(16)10-4-3-5-11(8-10)19-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95020177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).