2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid

C13H13ClFNO3 — CID 168506703

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccccc1F)N1CC(CCl)CC1=O
InChIInChI=1S/C13H13ClFNO3/c14-6-8-5-11(17)16(7-8)12(13(18)19)9-3-1-2-4-10(9)15/h1-4,8,12H,5-7H2,(H,18,19)
InChIKeyUVDZGMVNOLBMRT-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid (PubChem CID 168506703) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
PubChem CID168506703
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccccc1F)N1CC(CCl)CC1=O
InChIInChI=1S/C13H13ClFNO3/c14-6-8-5-11(17)16(7-8)12(13(18)19)9-3-1-2-4-10(9)15/h1-4,8,12H,5-7H2,(H,18,19)
InChIKeyUVDZGMVNOLBMRT-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
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
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
2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168687004
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid
CID 168655650
2-(3-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661738

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid (CID 168506703) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid is O=C(O)C(c1ccccc1F)N1CC(CCl)CC1=O.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid?
The InChIKey is UVDZGMVNOLBMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-6-8-5-11(17)16(7-8)12(13(18)19)9-3-1-2-4-10(9)15/h1-4,8,12H,5-7H2,(H,18,19).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid has a molecular weight of 285.70 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid is sourced from PubChem (CID 168506703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).