(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid

C14H14FNO3 — CID 109375168

IUPAC(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(C(=O)c1ccc(/C=C/C(=O)O)cc1F)C1CC1
InChIInChI=1S/C14H14FNO3/c1-16(10-4-5-10)14(19)11-6-2-9(8-12(11)15)3-7-13(17)18/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)/b7-3+
InChIKeyGJJYUJWJHGPLRH-XVNBXDOJSA-N
MW263.27 g/mol
LogP2.16
Rot. Bonds4

About (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 109375168) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID109375168
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(C(=O)c1ccc(/C=C/C(=O)O)cc1F)C1CC1
InChIInChI=1S/C14H14FNO3/c1-16(10-4-5-10)14(19)11-6-2-9(8-12(11)15)3-7-13(17)18/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)/b7-3+
InChIKeyGJJYUJWJHGPLRH-XVNBXDOJSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
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-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064879
N-cyclopropyl-2-fluoro-4-hydroxy-N-methylbenzamide
CID 103940160
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813
3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid
CID 54971392
N-cyclobutyl-2-fluoro-4-hydroxy-N-methylbenzamide
CID 103940219
2,4-difluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443342
2-fluoro-N,4-dimethyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443710
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
N-cyclopropyl-4-fluoro-N,2-dimethylbenzamide
CID 115745650
N-(4-aminocyclohexyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 103807666
5-amino-N-cyclopropyl-2,4-difluoro-N-methylbenzamide
CID 61093784
(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 114267138

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid (CID 109375168) is (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid is CN(C(=O)c1ccc(/C=C/C(=O)O)cc1F)C1CC1.
What is the InChIKey of (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is GJJYUJWJHGPLRH-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-16(10-4-5-10)14(19)11-6-2-9(8-12(11)15)3-7-13(17)18/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)/b7-3+.
What are the key properties of (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 109375168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).