1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid

C14H14FNO3 — CID 113311973

IUPAC1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(F)cc1)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H14FNO3/c15-11-4-1-10(2-5-11)3-6-12(17)16-9-14(7-8-14)13(18)19/h1-6H,7-9H2,(H,16,17)(H,18,19)/b6-3+
InChIKeyDBCAKRDQYAAVCW-ZZXKWVIFSA-N
MW263.27 g/mol
LogP1.82
Rot. Bonds5

About 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113311973) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113311973
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(F)cc1)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H14FNO3/c15-11-4-1-10(2-5-11)3-6-12(17)16-9-14(7-8-14)13(18)19/h1-6H,7-9H2,(H,16,17)(H,18,19)/b6-3+
InChIKeyDBCAKRDQYAAVCW-ZZXKWVIFSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.82
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-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311917
1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445885
1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361760
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387528
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 113311973) is 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(/C=C/c1ccc(F)cc1)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DBCAKRDQYAAVCW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-11-4-1-10(2-5-11)3-6-12(17)16-9-14(7-8-14)13(18)19/h1-6H,7-9H2,(H,16,17)(H,18,19)/b6-3+.
What are the key properties of 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113311973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).