3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid

C13H14N2O4 — CID 62232243

IUPAC3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C13H14N2O4/c16-11(7-12(17)18)14-9-3-5-10(6-4-9)15-13(19)8-1-2-8/h3-6,8H,1-2,7H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyYNZCWZFFFWFWOX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.45
Rot. Bonds5

About 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid

3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid (PubChem CID 62232243) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid
PubChem CID62232243
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C13H14N2O4/c16-11(7-12(17)18)14-9-3-5-10(6-4-9)15-13(19)8-1-2-8/h3-6,8H,1-2,7H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyYNZCWZFFFWFWOX-UHFFFAOYSA-N
XLogP1.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-hydroxybutanoylamino)phenyl]cyclopropanecarboxamide
CID 79193047
N-[4-(3-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 17193989
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-(4-hydroxypentanoylamino)phenyl]cyclopropanecarboxamide
CID 79193207
N-[4-[[2-(propan-2-ylamino)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 61254791
N-[4-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119700150
N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43708676
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-[4-(3-phenylsulfanylpropanoylamino)phenyl]cyclopropanecarboxamide
CID 25276318
4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
CID 119180032
N-[4-[[(3S)-3-phenylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 40790954
N-[4-[4-(methylamino)butanoylamino]phenyl]cyclopropanecarboxamide
CID 61251881

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid (CID 62232243) is 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid?
The InChIKey is YNZCWZFFFWFWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(7-12(17)18)14-9-3-5-10(6-4-9)15-13(19)8-1-2-8/h3-6,8H,1-2,7H2,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid?
3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 62232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).