3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid

C15H15Cl2NO3 — CID 60845085

IUPAC3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C15H15Cl2NO3/c16-12-5-1-10(9-13(12)17)2-6-14(19)18(11-3-4-11)8-7-15(20)21/h1-2,5-6,9,11H,3-4,7-8H2,(H,20,21)/b6-2+
InChIKeyRKUCZRDZXHPUQR-QHHAFSJGSA-N
MW328.19 g/mol
LogP3.47
Rot. Bonds6

About 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid

3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 60845085) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID60845085
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C15H15Cl2NO3/c16-12-5-1-10(9-13(12)17)2-6-14(19)18(11-3-4-11)8-7-15(20)21/h1-2,5-6,9,11H,3-4,7-8H2,(H,20,21)/b6-2+
InChIKeyRKUCZRDZXHPUQR-QHHAFSJGSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004625
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
(E)-3-(3-chlorophenyl)-N-cyclopropyl-N-(2-hydroxyethyl)prop-2-enamide
CID 43577307
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263049
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
3-(3,4-dichlorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 895970
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid (CID 60845085) is 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid is O=C(O)CCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is RKUCZRDZXHPUQR-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-12-5-1-10(9-13(12)17)2-6-14(19)18(11-3-4-11)8-7-15(20)21/h1-2,5-6,9,11H,3-4,7-8H2,(H,20,21)/b6-2+.
What are the key properties of 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 328.19 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 60845085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).