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

C16H18FNO3 — CID 103166336

IUPAC(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(CNC(=O)CC2CCC2)c1
InChIInChI=1S/C16H18FNO3/c17-14-6-4-12(5-7-16(20)21)8-13(14)10-18-15(19)9-11-2-1-3-11/h4-8,11H,1-3,9-10H2,(H,18,19)(H,20,21)/b7-5+
InChIKeyOCWGNVAWIGGBLB-FNORWQNLSA-N
MW291.32 g/mol
LogP2.73
Rot. Bonds6

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

(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid (PubChem CID 103166336) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
PubChem CID103166336
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(CNC(=O)CC2CCC2)c1
InChIInChI=1S/C16H18FNO3/c17-14-6-4-12(5-7-16(20)21)8-13(14)10-18-15(19)9-11-2-1-3-11/h4-8,11H,1-3,9-10H2,(H,18,19)(H,20,21)/b7-5+
InChIKeyOCWGNVAWIGGBLB-FNORWQNLSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.73
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-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
CID 76907547
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
(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
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76907657
2-cyclobutyl-N-[[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]acetamide
CID 103165231
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 77017168
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid (CID 103166336) is (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)c(CNC(=O)CC2CCC2)c1.
What is the InChIKey of (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is OCWGNVAWIGGBLB-FNORWQNLSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-14-6-4-12(5-7-16(20)21)8-13(14)10-18-15(19)9-11-2-1-3-11/h4-8,11H,1-3,9-10H2,(H,18,19)(H,20,21)/b7-5+.
What are the key properties of (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 103166336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).