(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid

C15H17NO3 — CID 103925644

IUPAC(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CC2CCC2)cc1
InChIInChI=1S/C15H17NO3/c17-14(10-12-2-1-3-12)16-13-7-4-11(5-8-13)6-9-15(18)19/h4-9,12H,1-3,10H2,(H,16,17)(H,18,19)/b9-6+
InChIKeyJKXNEZZGXKAQHV-RMKNXTFCSA-N
MW259.31 g/mol
LogP2.91
Rot. Bonds5

About (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 103925644) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID103925644
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CC2CCC2)cc1
InChIInChI=1S/C15H17NO3/c17-14(10-12-2-1-3-12)16-13-7-4-11(5-8-13)6-9-15(18)19/h4-9,12H,1-3,10H2,(H,16,17)(H,18,19)/b9-6+
InChIKeyJKXNEZZGXKAQHV-RMKNXTFCSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.91
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

2-cyclobutyl-N-(4-formylphenyl)acetamide
CID 106912258
3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76950847
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid
CID 115342324
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539
(E)-3-[4-[(2-morpholin-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 115342291
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
CID 115342388
2-cyclopentyl-N-(4-iodophenyl)acetamide
CID 2677478
2-cyclopropyl-N-phenylacetamide
CID 60753326

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid (CID 103925644) is (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)CC2CCC2)cc1.
What is the InChIKey of (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JKXNEZZGXKAQHV-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14(10-12-2-1-3-12)16-13-7-4-11(5-8-13)6-9-15(18)19/h4-9,12H,1-3,10H2,(H,16,17)(H,18,19)/b9-6+.
What are the key properties of (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103925644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).