2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid

C12H18N2O3 — CID 116678139

IUPAC2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(C(=O)NC1CCCC1C(=O)O)=C1CNC1
InChIInChI=1S/C12H18N2O3/c1-7(8-5-13-6-8)11(15)14-10-4-2-3-9(10)12(16)17/h9-10,13H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyIMJOYUHCIHYGHT-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.28
Rot. Bonds3

About 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid

2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 116678139) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID116678139
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC(C(=O)NC1CCCC1C(=O)O)=C1CNC1
InChIInChI=1S/C12H18N2O3/c1-7(8-5-13-6-8)11(15)14-10-4-2-3-9(10)12(16)17/h9-10,13H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyIMJOYUHCIHYGHT-UHFFFAOYSA-N
XLogP0.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid (CID 116678139) is 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid is CC(C(=O)NC1CCCC1C(=O)O)=C1CNC1.
What is the InChIKey of 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is IMJOYUHCIHYGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7(8-5-13-6-8)11(15)14-10-4-2-3-9(10)12(16)17/h9-10,13H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid?
2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-3-ylidene)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 116678139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).