1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid

C16H19NO4 — CID 115449820

IUPAC1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccccc1/C=C/C(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C16H19NO4/c1-2-21-13-6-4-3-5-12(13)7-8-14(18)17-11-16(9-10-16)15(19)20/h3-8H,2,9-11H2,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyCTOFXGDGWLWBSX-BQYQJAHWSA-N
MW289.33 g/mol
LogP2.08
Rot. Bonds7

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

1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449820) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449820
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccccc1/C=C/C(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C16H19NO4/c1-2-21-13-6-4-3-5-12(13)7-8-14(18)17-11-16(9-10-16)15(19)20/h3-8H,2,9-11H2,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyCTOFXGDGWLWBSX-BQYQJAHWSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
(E)-3-(2-ethoxyphenyl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612707
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 9480960
(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 98935884
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
(E)-3-(2-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341691
N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 73010718
(E)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 9214408
(Z)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 97305713
(E)-3-(2-ethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 43008492

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 115449820) is 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is CCOc1ccccc1/C=C/C(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CTOFXGDGWLWBSX-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-21-13-6-4-3-5-12(13)7-8-14(18)17-11-16(9-10-16)15(19)20/h3-8H,2,9-11H2,1H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).