methyl 2-amino-2-(difluoromethyl)pentanoate

C7H13F2NO2 — CID 105439197

IUPACmethyl 2-amino-2-(difluoromethyl)pentanoate
SMILESCCCC(N)(C(=O)OC)C(F)F
InChIInChI=1S/C7H13F2NO2/c1-3-4-7(10,5(8)9)6(11)12-2/h5H,3-4,10H2,1-2H3
InChIKeyDHXNHONBCWXOFN-UHFFFAOYSA-N
MW181.18 g/mol
LogP0.92
Rot. Bonds4

About methyl 2-amino-2-(difluoromethyl)pentanoate

methyl 2-amino-2-(difluoromethyl)pentanoate (PubChem CID 105439197) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is methyl 2-amino-2-(difluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-(difluoromethyl)pentanoate
PubChem CID105439197
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Namemethyl 2-amino-2-(difluoromethyl)pentanoate
SMILESCCCC(N)(C(=O)OC)C(F)F
InChIInChI=1S/C7H13F2NO2/c1-3-4-7(10,5(8)9)6(11)12-2/h5H,3-4,10H2,1-2H3
InChIKeyDHXNHONBCWXOFN-UHFFFAOYSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(difluoromethyl)pentanoate?
The IUPAC name of methyl 2-amino-2-(difluoromethyl)pentanoate (CID 105439197) is methyl 2-amino-2-(difluoromethyl)pentanoate.
What is the SMILES notation for methyl 2-amino-2-(difluoromethyl)pentanoate?
The canonical SMILES for methyl 2-amino-2-(difluoromethyl)pentanoate is CCCC(N)(C(=O)OC)C(F)F.
What is the InChIKey of methyl 2-amino-2-(difluoromethyl)pentanoate?
The InChIKey is DHXNHONBCWXOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-3-4-7(10,5(8)9)6(11)12-2/h5H,3-4,10H2,1-2H3.
What are the key properties of methyl 2-amino-2-(difluoromethyl)pentanoate?
methyl 2-amino-2-(difluoromethyl)pentanoate has a molecular weight of 181.18 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(difluoromethyl)pentanoate is sourced from PubChem (CID 105439197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).