methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate

C11H13F2NO2 — CID 63669742

IUPACmethyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
SMILESCOC(=O)C(CN)Cc1cccc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)8(6-14)5-7-3-2-4-9(12)10(7)13/h2-4,8H,5-6,14H2,1H3
InChIKeyJIRMAPXUGGKLLX-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate

methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate (PubChem CID 63669742) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
PubChem CID63669742
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
SMILESCOC(=O)C(CN)Cc1cccc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)8(6-14)5-7-3-2-4-9(12)10(7)13/h2-4,8H,5-6,14H2,1H3
InChIKeyJIRMAPXUGGKLLX-UHFFFAOYSA-N
XLogP1.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-3-(2,3-difluorophenyl)propanoate
CID 83195193
2-(aminomethyl)-N-cyclopropyl-3-(2,3-difluorophenyl)propanamide
CID 63667369
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
2-(aminomethyl)-3-(2,3-difluorophenyl)propan-1-ol
CID 63215682
methyl N-[1,2-bis(2,3-difluorophenyl)ethyl]carbamate
CID 69404832
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
CID 43148171
4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate (CID 63669742) is methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate is COC(=O)C(CN)Cc1cccc(F)c1F.
What is the InChIKey of methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate?
The InChIKey is JIRMAPXUGGKLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11(15)8(6-14)5-7-3-2-4-9(12)10(7)13/h2-4,8H,5-6,14H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate?
methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate has a molecular weight of 229.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate is sourced from PubChem (CID 63669742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).