(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C15H18FNO4 — CID 124697935

IUPAC(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(OCC(=O)N2CC[C@](C)(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO4/c1-10-3-4-11(16)12(7-10)21-8-13(18)17-6-5-15(2,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyGSBUHVLILIDPNQ-HNNXBMFYSA-N
MW295.31 g/mol
LogP1.84
Rot. Bonds4

About (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124697935) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124697935
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(OCC(=O)N2CC[C@](C)(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO4/c1-10-3-4-11(16)12(7-10)21-8-13(18)17-6-5-15(2,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyGSBUHVLILIDPNQ-HNNXBMFYSA-N
XLogP1.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chloro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146259
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077733
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726941
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256889
3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
CID 124697931
1-(2-fluoro-5-methylphenoxy)propan-2-one
CID 64855614
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124697935) is (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1ccc(F)c(OCC(=O)N2CC[C@](C)(C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GSBUHVLILIDPNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-10-3-4-11(16)12(7-10)21-8-13(18)17-6-5-15(2,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124697935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).