(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid

C13H14ClNO3 — CID 54867885

IUPAC(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCC(Cc1cccc(Cl)c1)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-9(15-12(16)5-6-13(17)18)7-10-3-2-4-11(14)8-10/h2-6,8-9H,7H2,1H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyXFCQAWPQXAWKFY-AATRIKPKSA-N
MW267.71 g/mol
LogP2.03
Rot. Bonds5

About (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid

(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid (PubChem CID 54867885) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
PubChem CID54867885
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCC(Cc1cccc(Cl)c1)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-9(15-12(16)5-6-13(17)18)7-10-3-2-4-11(14)8-10/h2-6,8-9H,7H2,1H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyXFCQAWPQXAWKFY-AATRIKPKSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylamino)propanamide
CID 62637658
N-[1-(3-chlorophenyl)propan-2-yl]-2-(propan-2-ylamino)acetamide
CID 60843071
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]butanamide
CID 43705773
2-(tert-butylamino)-N-[1-(3-chlorophenyl)propan-2-yl]acetamide
CID 78972710
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114091892
4-amino-N-[1-(3-chlorophenyl)propan-2-yl]-3-methylbutanamide
CID 81075790
4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76905495
(E)-3-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 6241128
4-(bromomethyl)-N-[1-(3-chlorophenyl)propan-2-yl]benzamide
CID 102851122
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(methylsulfamoyl)acetamide
CID 96958726

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid (CID 54867885) is (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid is CC(Cc1cccc(Cl)c1)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
The InChIKey is XFCQAWPQXAWKFY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-9(15-12(16)5-6-13(17)18)7-10-3-2-4-11(14)8-10/h2-6,8-9H,7H2,1H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54867885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).