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

C12H18ClNO3 — CID 168506710

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
SMILESO=C(O)C(C1CCCC1)N1CC(CCl)CC1=O
InChIInChI=1S/C12H18ClNO3/c13-6-8-5-10(15)14(7-8)11(12(16)17)9-3-1-2-4-9/h8-9,11H,1-7H2,(H,16,17)
InChIKeySBGGEAZQFHRRAV-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.72
Rot. Bonds4

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

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid (PubChem CID 168506710) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
PubChem CID168506710
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
SMILESO=C(O)C(C1CCCC1)N1CC(CCl)CC1=O
InChIInChI=1S/C12H18ClNO3/c13-6-8-5-10(15)14(7-8)11(12(16)17)9-3-1-2-4-9/h8-9,11H,1-7H2,(H,16,17)
InChIKeySBGGEAZQFHRRAV-UHFFFAOYSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.72
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-cyclopentyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661742
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-cyclohexylacetic acid
CID 168695813
2-cyclohexyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)acetic acid
CID 168716627
(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168506448
(2S)-2-cyclopropyl-2-(4-ethenyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168683792
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
CID 168506703
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
CID 168506754
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
CID 168506826
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 168506716

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid (CID 168506710) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid is O=C(O)C(C1CCCC1)N1CC(CCl)CC1=O.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
The InChIKey is SBGGEAZQFHRRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c13-6-8-5-10(15)14(7-8)11(12(16)17)9-3-1-2-4-9/h8-9,11H,1-7H2,(H,16,17).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid has a molecular weight of 259.73 g/mol, XLogP of 1.72, 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-cyclopentylacetic acid is sourced from PubChem (CID 168506710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).