1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid

C15H16ClNO3 — CID 81361760

IUPAC1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(Cl)c1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H16ClNO3/c16-12-4-1-3-11(9-12)5-6-13(18)17-10-15(14(19)20)7-2-8-15/h1,3-6,9H,2,7-8,10H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyRIAYNLPVUXSRKL-AATRIKPKSA-N
MW293.75 g/mol
LogP2.72
Rot. Bonds5

About 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81361760) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81361760
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(Cl)c1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H16ClNO3/c16-12-4-1-3-11(9-12)5-6-13(18)17-10-15(14(19)20)7-2-8-15/h1,3-6,9H,2,7-8,10H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyRIAYNLPVUXSRKL-AATRIKPKSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.72
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

1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445885
3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946
3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
(E)-3-(3-chlorophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636575
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
CID 60576380
1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311973

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 81361760) is 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(/C=C/c1cccc(Cl)c1)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is RIAYNLPVUXSRKL-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-12-4-1-3-11(9-12)5-6-13(18)17-10-15(14(19)20)7-2-8-15/h1,3-6,9H,2,7-8,10H2,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81361760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).