2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid

C15H16FNO4 — CID 76954397

IUPAC2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
SMILESCOc1ccc(C=CC(=O)NC(C(=O)O)C2CC2)cc1F
InChIInChI=1S/C15H16FNO4/c1-21-12-6-2-9(8-11(12)16)3-7-13(18)17-14(15(19)20)10-4-5-10/h2-3,6-8,10,14H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyLMGXBCCPPRVVAJ-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.83
Rot. Bonds6

About 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid

2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid (PubChem CID 76954397) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
PubChem CID76954397
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
SMILESCOc1ccc(C=CC(=O)NC(C(=O)O)C2CC2)cc1F
InChIInChI=1S/C15H16FNO4/c1-21-12-6-2-9(8-11(12)16)3-7-13(18)17-14(15(19)20)10-4-5-10/h2-3,6-8,10,14H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyLMGXBCCPPRVVAJ-UHFFFAOYSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041518
2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
CID 76954414
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
N-[4-[1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46402332
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9482231

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid (CID 76954397) is 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid is COc1ccc(C=CC(=O)NC(C(=O)O)C2CC2)cc1F.
What is the InChIKey of 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid?
The InChIKey is LMGXBCCPPRVVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-21-12-6-2-9(8-11(12)16)3-7-13(18)17-14(15(19)20)10-4-5-10/h2-3,6-8,10,14H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid?
2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid has a molecular weight of 293.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid is sourced from PubChem (CID 76954397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).