3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid

C15H16FNO3 — CID 76909883

IUPAC3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(CNC(=O)CC2CC2)c1
InChIInChI=1S/C15H16FNO3/c16-13-5-3-10(4-6-15(19)20)7-12(13)9-17-14(18)8-11-1-2-11/h3-7,11H,1-2,8-9H2,(H,17,18)(H,19,20)
InChIKeyMUUNFVSDMOWNEQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.34
Rot. Bonds6

About 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid

3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid (PubChem CID 76909883) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
PubChem CID76909883
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(CNC(=O)CC2CC2)c1
InChIInChI=1S/C15H16FNO3/c16-13-5-3-10(4-6-15(19)20)7-12(13)9-17-14(18)8-11-1-2-11/h3-7,11H,1-2,8-9H2,(H,17,18)(H,19,20)
InChIKeyMUUNFVSDMOWNEQ-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.34
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

(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
CID 76907547
(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949674
3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76907657
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 77017168
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid (CID 76909883) is 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(F)c(CNC(=O)CC2CC2)c1.
What is the InChIKey of 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is MUUNFVSDMOWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-13-5-3-10(4-6-15(19)20)7-12(13)9-17-14(18)8-11-1-2-11/h3-7,11H,1-2,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76909883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).