(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid

C15H14FNO3 — CID 115957049

IUPAC(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESN#CCC1(COc2c(F)cccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C15H14FNO3/c16-12-3-1-2-11(4-5-13(18)19)14(12)20-10-15(6-7-15)8-9-17/h1-5H,6-8,10H2,(H,18,19)/b5-4+
InChIKeyNFLBABRIRMIBBY-SNAWJCMRSA-N
MW275.28 g/mol
LogP3.00
Rot. Bonds6

About (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 115957049) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid
PubChem CID115957049
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESN#CCC1(COc2c(F)cccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C15H14FNO3/c16-12-3-1-2-11(4-5-13(18)19)14(12)20-10-15(6-7-15)8-9-17/h1-5H,6-8,10H2,(H,18,19)/b5-4+
InChIKeyNFLBABRIRMIBBY-SNAWJCMRSA-N
XLogP3.00
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
CID 77071699
3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
CID 77071598
(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956984
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
2-[1-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 112608780
3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
CID 65496714
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid (CID 115957049) is (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid is N#CCC1(COc2c(F)cccc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is NFLBABRIRMIBBY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-12-3-1-2-11(4-5-13(18)19)14(12)20-10-15(6-7-15)8-9-17/h1-5H,6-8,10H2,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 275.28 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 115957049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).