1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C19H16FNO3 — CID 84562022

IUPAC1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(F)c1)NC1(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C19H16FNO3/c20-15-8-4-5-13(11-15)9-10-17(22)21-19(18(23)24)12-16(19)14-6-2-1-3-7-14/h1-11,16H,12H2,(H,21,22)(H,23,24)/b10-9+
InChIKeyBGPCRABAZVQMLT-MDZDMXLPSA-N
MW325.34 g/mol
LogP2.97
Rot. Bonds5

About 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid

1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 84562022) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID84562022
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(F)c1)NC1(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C19H16FNO3/c20-15-8-4-5-13(11-15)9-10-17(22)21-19(18(23)24)12-16(19)14-6-2-1-3-7-14/h1-11,16H,12H2,(H,21,22)(H,23,24)/b10-9+
InChIKeyBGPCRABAZVQMLT-MDZDMXLPSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.97
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

1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559554
(E)-N-(1-adamantyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7732530
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43091960
1-[(3-methylbenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559404
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 74880395
(E)-3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389280
N-cyano-3-(3-fluorophenyl)prop-2-enamide
CID 79193644
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
(E)-3-(3-fluorophenyl)-N-phenylmethoxyprop-2-enamide
CID 32577096
(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 7917923
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 84562022) is 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C(/C=C/c1cccc(F)c1)NC1(C(=O)O)CC1c1ccccc1.
What is the InChIKey of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is BGPCRABAZVQMLT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16FNO3/c20-15-8-4-5-13(11-15)9-10-17(22)21-19(18(23)24)12-16(19)14-6-2-1-3-7-14/h1-11,16H,12H2,(H,21,22)(H,23,24)/b10-9+.
What are the key properties of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 325.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 84562022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).