methyl 3-amino-4-(2,5-difluorophenyl)butanoate

C11H13F2NO2 — CID 72978585

IUPACmethyl 3-amino-4-(2,5-difluorophenyl)butanoate
SMILESCOC(=O)CC(N)Cc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)6-9(14)5-7-4-8(12)2-3-10(7)13/h2-4,9H,5-6,14H2,1H3
InChIKeyDLXBNWBPMKTURC-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.40
Rot. Bonds4

About methyl 3-amino-4-(2,5-difluorophenyl)butanoate

methyl 3-amino-4-(2,5-difluorophenyl)butanoate (PubChem CID 72978585) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 3-amino-4-(2,5-difluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2,5-difluorophenyl)butanoate
PubChem CID72978585
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 3-amino-4-(2,5-difluorophenyl)butanoate
SMILESCOC(=O)CC(N)Cc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)6-9(14)5-7-4-8(12)2-3-10(7)13/h2-4,9H,5-6,14H2,1H3
InChIKeyDLXBNWBPMKTURC-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
CID 82351601
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
2-amino-3-(2,5-difluorophenyl)propan-1-ol;hydrochloride
CID 170891936
methyl 3-amino-4-(2-methoxy-5-methylphenyl)butanoate
CID 82351379
1-(2,5-difluorophenyl)-5-methoxypentan-2-amine
CID 65092447
1-(2,5-difluorophenyl)-3-methylsulfonylpropan-2-amine
CID 82239345
methyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 43312522
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 44561120

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2,5-difluorophenyl)butanoate?
The IUPAC name of methyl 3-amino-4-(2,5-difluorophenyl)butanoate (CID 72978585) is methyl 3-amino-4-(2,5-difluorophenyl)butanoate.
What is the SMILES notation for methyl 3-amino-4-(2,5-difluorophenyl)butanoate?
The canonical SMILES for methyl 3-amino-4-(2,5-difluorophenyl)butanoate is COC(=O)CC(N)Cc1cc(F)ccc1F.
What is the InChIKey of methyl 3-amino-4-(2,5-difluorophenyl)butanoate?
The InChIKey is DLXBNWBPMKTURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11(15)6-9(14)5-7-4-8(12)2-3-10(7)13/h2-4,9H,5-6,14H2,1H3.
What are the key properties of methyl 3-amino-4-(2,5-difluorophenyl)butanoate?
methyl 3-amino-4-(2,5-difluorophenyl)butanoate has a molecular weight of 229.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2,5-difluorophenyl)butanoate is sourced from PubChem (CID 72978585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).