2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid

C13H14FNO3S — CID 168669377

IUPAC2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1F)N1CC(CS)CC1=O
InChIInChI=1S/C13H14FNO3S/c14-10-4-2-1-3-9(10)12(13(17)18)15-6-8(7-19)5-11(15)16/h1-4,8,12,19H,5-7H2,(H,17,18)
InChIKeyZWPPJPCIKQHOBF-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.73
Rot. Bonds4

About 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid

2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid (PubChem CID 168669377) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
PubChem CID168669377
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1F)N1CC(CS)CC1=O
InChIInChI=1S/C13H14FNO3S/c14-10-4-2-1-3-9(10)12(13(17)18)15-6-8(7-19)5-11(15)16/h1-4,8,12,19H,5-7H2,(H,17,18)
InChIKeyZWPPJPCIKQHOBF-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
CID 168506703
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-fluorophenyl)acetic acid
CID 168695804
2-(2-fluorophenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168692725
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168658891
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(2,4-difluorophenyl)acetic acid
CID 168698885
2-(2,3-difluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713294
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid
CID 168655650
1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669244

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid (CID 168669377) is 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1F)N1CC(CS)CC1=O.
What is the InChIKey of 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is ZWPPJPCIKQHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c14-10-4-2-1-3-9(10)12(13(17)18)15-6-8(7-19)5-11(15)16/h1-4,8,12,19H,5-7H2,(H,17,18).
What are the key properties of 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid?
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 283.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 168669377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).