3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid

C12H15NO3 — CID 168500070

IUPAC3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESC#CC1CC(=O)N(C(CC(=O)O)C2CC2)C1
InChIInChI=1S/C12H15NO3/c1-2-8-5-11(14)13(7-8)10(6-12(15)16)9-3-4-9/h1,8-10H,3-7H2,(H,15,16)
InChIKeyZVSUJXMVXJAOAA-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.72
Rot. Bonds4

About 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid

3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 168500070) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
PubChem CID168500070
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESC#CC1CC(=O)N(C(CC(=O)O)C2CC2)C1
InChIInChI=1S/C12H15NO3/c1-2-8-5-11(14)13(7-8)10(6-12(15)16)9-3-4-9/h1,8-10H,3-7H2,(H,15,16)
InChIKeyZVSUJXMVXJAOAA-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-3-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168683709
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
(2S)-3-(4-chlorophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500176
(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500174
4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one
CID 168500024
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
1-(1-carboxybutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690197
1-(cyclopropylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501550
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-N,N-dimethylacetamide
CID 168500605
3-cyclopropyl-3-(2,5-dihydropyrrol-1-yl)propanoic acid
CID 82002613
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772
3-cyclopropyl-3-(5-methyltetrazol-1-yl)propanoic acid
CID 82003607

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid (CID 168500070) is 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid is C#CC1CC(=O)N(C(CC(=O)O)C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
The InChIKey is ZVSUJXMVXJAOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-8-5-11(14)13(7-8)10(6-12(15)16)9-3-4-9/h1,8-10H,3-7H2,(H,15,16).
What are the key properties of 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168500070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).