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

C15H18N2O3 — CID 115445885

IUPAC1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1cccc(/C=C/C(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H18N2O3/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,2,7-8,10,16H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyKGKIDZKBSCOUAE-AATRIKPKSA-N
MW274.32 g/mol
LogP1.65
Rot. Bonds5

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

1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445885) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445885
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1cccc(/C=C/C(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H18N2O3/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,2,7-8,10,16H2,(H,17,18)(H,19,20)/b6-5+
InChIKeyKGKIDZKBSCOUAE-AATRIKPKSA-N
XLogP1.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361760
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
1-[[[2-(3-aminophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433600
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311973
(E)-3-(3-aminophenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 115344347
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 115445885) is 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid is Nc1cccc(/C=C/C(=O)NCC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is KGKIDZKBSCOUAE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2O3/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,2,7-8,10,16H2,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).