methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate

C12H15F2NO3 — CID 66098301

IUPACmethyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
SMILESCOC(=O)CC(CN)c1ccccc1OC(F)F
InChIInChI=1S/C12H15F2NO3/c1-17-11(16)6-8(7-15)9-4-2-3-5-10(9)18-12(13)14/h2-5,8,12H,6-7,15H2,1H3
InChIKeyUMFCKJFWOZFJLG-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.89
Rot. Bonds6

About methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate

methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate (PubChem CID 66098301) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
PubChem CID66098301
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namemethyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
SMILESCOC(=O)CC(CN)c1ccccc1OC(F)F
InChIInChI=1S/C12H15F2NO3/c1-17-11(16)6-8(7-15)9-4-2-3-5-10(9)18-12(13)14/h2-5,8,12H,6-7,15H2,1H3
InChIKeyUMFCKJFWOZFJLG-UHFFFAOYSA-N
XLogP1.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 142451403
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
methyl 4-amino-3-(2,3-difluorophenyl)butanoate
CID 66096205
1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 146368484
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
methyl 3-[2-(difluoromethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816482
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
3-[2-(difluoromethoxy)phenyl]-3-(methylamino)propanamide
CID 65236190
methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
CID 62395965
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate?
The IUPAC name of methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate (CID 66098301) is methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate?
The canonical SMILES for methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate is COC(=O)CC(CN)c1ccccc1OC(F)F.
What is the InChIKey of methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate?
The InChIKey is UMFCKJFWOZFJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-17-11(16)6-8(7-15)9-4-2-3-5-10(9)18-12(13)14/h2-5,8,12H,6-7,15H2,1H3.
What are the key properties of methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate?
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate has a molecular weight of 259.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 66098301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).