methyl 4-amino-2-(difluoromethyl)butanoate

C6H11F2NO2 — CID 105433282

IUPACmethyl 4-amino-2-(difluoromethyl)butanoate
SMILESCOC(=O)C(CCN)C(F)F
InChIInChI=1S/C6H11F2NO2/c1-11-6(10)4(2-3-9)5(7)8/h4-5H,2-3,9H2,1H3
InChIKeyPGUKDOPGYKFKIH-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.39
Rot. Bonds4

About methyl 4-amino-2-(difluoromethyl)butanoate

methyl 4-amino-2-(difluoromethyl)butanoate (PubChem CID 105433282) has the molecular formula C6H11F2NO2 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 4-amino-2-(difluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(difluoromethyl)butanoate
PubChem CID105433282
Molecular FormulaC6H11F2NO2
Molecular Weight167.16 g/mol
Exact Mass167.08
IUPAC Namemethyl 4-amino-2-(difluoromethyl)butanoate
SMILESCOC(=O)C(CCN)C(F)F
InChIInChI=1S/C6H11F2NO2/c1-11-6(10)4(2-3-9)5(7)8/h4-5H,2-3,9H2,1H3
InChIKeyPGUKDOPGYKFKIH-UHFFFAOYSA-N
XLogP0.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 5-amino-2-(1-aminoethyl)pentanoate
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methyl (2R)-2-amino-4-fluorobutanoate
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methyl (2S)-3,3-difluoro-2-hydroxypropanoate
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4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859
methyl (2R)-2-amino-3-fluoro-4-methylpentanoate
CID 131230035
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
methyl 2-(1,1-difluoropropan-2-ylamino)propanoate
CID 102869349

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(difluoromethyl)butanoate?
The IUPAC name of methyl 4-amino-2-(difluoromethyl)butanoate (CID 105433282) is methyl 4-amino-2-(difluoromethyl)butanoate.
What is the SMILES notation for methyl 4-amino-2-(difluoromethyl)butanoate?
The canonical SMILES for methyl 4-amino-2-(difluoromethyl)butanoate is COC(=O)C(CCN)C(F)F.
What is the InChIKey of methyl 4-amino-2-(difluoromethyl)butanoate?
The InChIKey is PGUKDOPGYKFKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2/c1-11-6(10)4(2-3-9)5(7)8/h4-5H,2-3,9H2,1H3.
What are the key properties of methyl 4-amino-2-(difluoromethyl)butanoate?
methyl 4-amino-2-(difluoromethyl)butanoate has a molecular weight of 167.16 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(difluoromethyl)butanoate is sourced from PubChem (CID 105433282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).