(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid

C13H16FNO2 — CID 90117469

IUPAC(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]1CCc1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c14-11-4-1-3-10(9-11)6-7-12-5-2-8-15(12)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m1/s1
InChIKeyUURMGRWGJBJWRF-GFCCVEGCSA-N
MW237.27 g/mol
LogP2.90
Rot. Bonds3

About (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid

(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid (PubChem CID 90117469) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid
PubChem CID90117469
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]1CCc1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c14-11-4-1-3-10(9-11)6-7-12-5-2-8-15(12)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m1/s1
InChIKeyUURMGRWGJBJWRF-GFCCVEGCSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
CID 90464997
2-[1-[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371368
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
1-[2-(2-chloroethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63393969
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
2-(3-fluorophenoxy)-1-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 110103555
N-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108898597
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021427
1-[2-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119466502
[(2R)-1-[3-(3-fluorophenyl)propyl]pyrrolidin-2-yl]methanol
CID 110008287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid (CID 90117469) is (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@@H]1CCc1cccc(F)c1.
What is the InChIKey of (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is UURMGRWGJBJWRF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-11-4-1-3-10(9-11)6-7-12-5-2-8-15(12)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m1/s1.
What are the key properties of (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90117469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).