(2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

C13H20FNO3 — CID 174263182

IUPAC(2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)N2C[C@H](F)C[C@H]2C(=O)O)CCCCC1
InChIInChI=1S/C13H20FNO3/c1-13(5-3-2-4-6-13)12(18)15-8-9(14)7-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,16,17)/t9-,10+/m1/s1
InChIKeySZKKVOHNQKTRSV-ZJUUUORDSA-N
MW257.30 g/mol
LogP1.98
Rot. Bonds2

About (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 174263182) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID174263182
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name(2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)N2C[C@H](F)C[C@H]2C(=O)O)CCCCC1
InChIInChI=1S/C13H20FNO3/c1-13(5-3-2-4-6-13)12(18)15-8-9(14)7-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,16,17)/t9-,10+/m1/s1
InChIKeySZKKVOHNQKTRSV-ZJUUUORDSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-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

Tumonoic Acid D
CID 25111481
epi-Tumonoic acid D
CID 102411340
1-Cyclohexanecarbonylpyrrolidine-2-carboxylic acid
CID 4627654
2-(tert-Butoxycarbonyl)-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
(2R)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 155802095
1-(3-Cyclohexyl-2-propionyl)-pyrrolidine-2-carboxylic acid
CID 18624629
(2S)-1-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]pyrrolidine-2-carboxylic acid
CID 121897953
4-Butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
CID 21076073
(3S)-8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylic acid
CID 68054799
(2S)-1-(2-cyclopentylacetyl)-4,4-difluoropyrrolidine-2-carboxylic acid
CID 68539269
1-(2-Cyclopentylacetyl)-4,4-difluoropyrrolidine-2-carboxylic acid
CID 68539275
(2S,4R)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 68542642

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (CID 174263182) is (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)N2C[C@H](F)C[C@H]2C(=O)O)CCCCC1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SZKKVOHNQKTRSV-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-13(5-3-2-4-6-13)12(18)15-8-9(14)7-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 257.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174263182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).