(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

C14H16FNO3S — CID 124689198

IUPAC(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1cc(C(=O)N2CC[C@H](C(=O)O)C2)ccc1F
InChIInChI=1S/C14H16FNO3S/c1-20-8-11-6-9(2-3-12(11)15)13(17)16-5-4-10(7-16)14(18)19/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVWEQPEVFUSXCJX-JTQLQIEISA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds4

About (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124689198) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124689198
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1cc(C(=O)N2CC[C@H](C(=O)O)C2)ccc1F
InChIInChI=1S/C14H16FNO3S/c1-20-8-11-6-9(2-3-12(11)15)13(17)16-5-4-10(7-16)14(18)19/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyVWEQPEVFUSXCJX-JTQLQIEISA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119934365
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023458
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686378
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 55160200
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119355321
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-(3-acetamido-4-fluorobenzoyl)piperidine-4-carboxylic acid
CID 119166168
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 124689198) is (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is CSCc1cc(C(=O)N2CC[C@H](C(=O)O)C2)ccc1F.
What is the InChIKey of (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VWEQPEVFUSXCJX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-20-8-11-6-9(2-3-12(11)15)13(17)16-5-4-10(7-16)14(18)19/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124689198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).