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

C15H16FNO3 — CID 76913980

IUPAC3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCN(CC1CC1)C(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H16FNO3/c1-17(9-10-2-3-10)15(20)12-5-4-11(13(16)8-12)6-7-14(18)19/h4-8,10H,2-3,9H2,1H3,(H,18,19)
InChIKeyORBANIMCHVNLGS-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.41
Rot. Bonds5

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

3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 76913980) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID76913980
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCN(CC1CC1)C(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H16FNO3/c1-17(9-10-2-3-10)15(20)12-5-4-11(13(16)8-12)6-7-14(18)19/h4-8,10H,2-3,9H2,1H3,(H,18,19)
InChIKeyORBANIMCHVNLGS-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.41
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-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 79379527
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
4-amino-N-(cyclobutylmethyl)-3-fluoro-N-methylbenzamide
CID 62862148
3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77109100
4-amino-3-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63726052
3-amino-N-(cyclopropylmethyl)-N-methylbenzamide
CID 60947602
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953
(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 113227314
3-[4-(cyclopentylcarbamoyl)-2-fluorophenyl]prop-2-enoic acid
CID 76913934
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (CID 76913980) is 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is CN(CC1CC1)C(=O)c1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is ORBANIMCHVNLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-17(9-10-2-3-10)15(20)12-5-4-11(13(16)8-12)6-7-14(18)19/h4-8,10H,2-3,9H2,1H3,(H,18,19).
What are the key properties of 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76913980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).