2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid

C12H19NO3 — CID 107175695

IUPAC2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1CCCC1C
InChIInChI=1S/C12H19NO3/c1-3-7-13(8-11(14)15)12(16)10-6-4-5-9(10)2/h3,9-10H,1,4-8H2,2H3,(H,14,15)
InChIKeyKRIDQCKHRJLHFY-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds5

About 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid

2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid (PubChem CID 107175695) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid
PubChem CID107175695
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1CCCC1C
InChIInChI=1S/C12H19NO3/c1-3-7-13(8-11(14)15)12(16)10-6-4-5-9(10)2/h3,9-10H,1,4-8H2,2H3,(H,14,15)
InChIKeyKRIDQCKHRJLHFY-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid (CID 107175695) is 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C1CCCC1C.
What is the InChIKey of 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is KRIDQCKHRJLHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-7-13(8-11(14)15)12(16)10-6-4-5-9(10)2/h3,9-10H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid?
2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 225.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 107175695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).