3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

C17H22FNO2 — CID 76911897

IUPAC3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCC(C)CN(Cc1ccc(F)cc1C=CC(=O)O)C1CC1
InChIInChI=1S/C17H22FNO2/c1-12(2)10-19(16-6-7-16)11-14-3-5-15(18)9-13(14)4-8-17(20)21/h3-5,8-9,12,16H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyNCQAEDPDIWHXCY-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.54
Rot. Bonds7

About 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76911897) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID76911897
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCC(C)CN(Cc1ccc(F)cc1C=CC(=O)O)C1CC1
InChIInChI=1S/C17H22FNO2/c1-12(2)10-19(16-6-7-16)11-14-3-5-15(18)9-13(14)4-8-17(20)21/h3-5,8-9,12,16H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyNCQAEDPDIWHXCY-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021
3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77108499
(E)-3-[2-(cyclopropylmethoxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 94233140
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-difluorophenyl)ethanone
CID 55001742
3-[[cyclopropyl(2-methylpropyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458520
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (CID 76911897) is 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is CC(C)CN(Cc1ccc(F)cc1C=CC(=O)O)C1CC1.
What is the InChIKey of 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is NCQAEDPDIWHXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12(2)10-19(16-6-7-16)11-14-3-5-15(18)9-13(14)4-8-17(20)21/h3-5,8-9,12,16H,6-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76911897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).