2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid

C7H10ClNO3 — CID 175285259

IUPAC2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)C(Cl)C(=O)N1CCCC1
InChIInChI=1S/C7H10ClNO3/c8-5(7(11)12)6(10)9-3-1-2-4-9/h5H,1-4H2,(H,11,12)
InChIKeyBPWJTCAHXLGRNL-UHFFFAOYSA-N
MW191.61 g/mol
LogP0.30
Rot. Bonds2

About 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid

2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 175285259) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid
PubChem CID175285259
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Name2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)C(Cl)C(=O)N1CCCC1
InChIInChI=1S/C7H10ClNO3/c8-5(7(11)12)6(10)9-3-1-2-4-9/h5H,1-4H2,(H,11,12)
InChIKeyBPWJTCAHXLGRNL-UHFFFAOYSA-N
XLogP0.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
2-methoxy-3-oxo-3-pyrrolidin-1-ylpropanoic acid
CID 153379158
2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
CID 2781253
1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone
CID 62225378
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43086548
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 54883842
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 161488087
1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid
CID 89457827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid (CID 175285259) is 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid is O=C(O)C(Cl)C(=O)N1CCCC1.
What is the InChIKey of 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is BPWJTCAHXLGRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3/c8-5(7(11)12)6(10)9-3-1-2-4-9/h5H,1-4H2,(H,11,12).
What are the key properties of 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid?
2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 191.61 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 175285259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).