(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid

C15H19NO4 — CID 61137099

IUPAC(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C)cc1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-10-5-6-13(20-2)11(8-10)9-14(17)16-7-3-4-12(16)15(18)19/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyDICLQOHMDFBXSH-LBPRGKRZSA-N
MW277.32 g/mol
LogP1.62
Rot. Bonds4

About (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61137099) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID61137099
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C)cc1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-10-5-6-13(20-2)11(8-10)9-14(17)16-7-3-4-12(16)15(18)19/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyDICLQOHMDFBXSH-LBPRGKRZSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-acetyl-2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 119176135
2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95736155
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 110834780
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239499
(2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
CID 133123508
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid (CID 61137099) is (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid is COc1ccc(C)cc1CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DICLQOHMDFBXSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-5-6-13(20-2)11(8-10)9-14(17)16-7-3-4-12(16)15(18)19/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).