3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

C15H16FNO3 — CID 76928424

IUPAC3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CC1NC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H16FNO3/c1-15(2)8-12(15)17-14(20)10-4-3-9(11(16)7-10)5-6-13(18)19/h3-7,12H,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIVSRVUOJJJFJBP-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.45
Rot. Bonds4

About 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 76928424) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID76928424
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CC1NC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H16FNO3/c1-15(2)8-12(15)17-14(20)10-4-3-9(11(16)7-10)5-6-13(18)19/h3-7,12H,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIVSRVUOJJJFJBP-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.45
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-[4-(cyclopentylcarbamoyl)-2-fluorophenyl]prop-2-enoic acid
CID 76913934
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953
3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996648
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
3-[2-fluoro-4-[[3-(methylamino)-3-oxopropyl]carbamoyl]phenyl]prop-2-enoic acid
CID 76927128
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76913960
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
(E)-3-[2-methyl-4-[(2-methylcyclopropyl)carbamoyl]phenyl]prop-2-enoic acid
CID 113396977
3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76914100
3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 79870096
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913980

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (CID 76928424) is 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is CC1(C)CC1NC(=O)c1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is IVSRVUOJJJFJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-15(2)8-12(15)17-14(20)10-4-3-9(11(16)7-10)5-6-13(18)19/h3-7,12H,8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76928424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).