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

C13H22ClNO3 — CID 168506628

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC(CCl)CC1=O
InChIInChI=1S/C13H22ClNO3/c1-2-3-4-5-6-11(13(17)18)15-9-10(8-14)7-12(15)16/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyRZLMPLXAHBSEMU-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.50
Rot. Bonds8

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

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid (PubChem CID 168506628) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
PubChem CID168506628
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC(CCl)CC1=O
InChIInChI=1S/C13H22ClNO3/c1-2-3-4-5-6-11(13(17)18)15-9-10(8-14)7-12(15)16/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyRZLMPLXAHBSEMU-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168669302
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168680298
2-(4-hydroxy-2-oxopyrrolidin-1-yl)octanoic acid
CID 168701551
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
2-(4-hexyl-2-oxopyrrolidin-1-yl)octanamide
CID 22387164
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074
(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168506448
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid (CID 168506628) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid is CCCCCCC(C(=O)O)N1CC(CCl)CC1=O.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid?
The InChIKey is RZLMPLXAHBSEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-2-3-4-5-6-11(13(17)18)15-9-10(8-14)7-12(15)16/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid has a molecular weight of 275.78 g/mol, XLogP of 2.50, 8 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]octanoic acid is sourced from PubChem (CID 168506628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).