(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid

C17H21NO3 — CID 83150230

IUPAC(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(=O)C(C)C1CC1)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-11(14-8-9-14)17(21)18-12(2)15-6-3-13(4-7-15)5-10-16(19)20/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,21)(H,19,20)/b10-5+
InChIKeyJDUQBMJOMHOEMH-BJMVGYQFSA-N
MW287.36 g/mol
LogP3.01
Rot. Bonds6

About (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 83150230) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID83150230
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(=O)C(C)C1CC1)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-11(14-8-9-14)17(21)18-12(2)15-6-3-13(4-7-15)5-10-16(19)20/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,21)(H,19,20)/b10-5+
InChIKeyJDUQBMJOMHOEMH-BJMVGYQFSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.01
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

3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906064
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
CID 83149473
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
CID 77021756
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
2-cyclopropyl-N-[1-[4-(4-hydroxybut-1-ynyl)phenyl]ethyl]propanamide
CID 83150092
3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 61202884
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693
(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 114812640
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid (CID 83150230) is (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid is CC(NC(=O)C(C)C1CC1)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is JDUQBMJOMHOEMH-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(14-8-9-14)17(21)18-12(2)15-6-3-13(4-7-15)5-10-16(19)20/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,21)(H,19,20)/b10-5+.
What are the key properties of (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 83150230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).