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

C15H18FNO2 — CID 79709716

IUPAC3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(Cc1cc(F)cc(C=CC(=O)O)c1)CC1CC1
InChIInChI=1S/C15H18FNO2/c1-17(9-11-2-3-11)10-13-6-12(4-5-15(18)19)7-14(16)8-13/h4-8,11H,2-3,9-10H2,1H3,(H,18,19)
InChIKeyYPUBQSCUBAFQNC-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.77
Rot. Bonds6

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

3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 79709716) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID79709716
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(Cc1cc(F)cc(C=CC(=O)O)c1)CC1CC1
InChIInChI=1S/C15H18FNO2/c1-17(9-11-2-3-11)10-13-6-12(4-5-15(18)19)7-14(16)8-13/h4-8,11H,2-3,9-10H2,1H3,(H,18,19)
InChIKeyYPUBQSCUBAFQNC-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.77
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

3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708588
3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 77002645
3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708673
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79709395
3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid
CID 79700779

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (CID 79709716) is 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is CN(Cc1cc(F)cc(C=CC(=O)O)c1)CC1CC1.
What is the InChIKey of 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is YPUBQSCUBAFQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-17(9-11-2-3-11)10-13-6-12(4-5-15(18)19)7-14(16)8-13/h4-8,11H,2-3,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 263.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79709716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).