methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C11H19F2NO4 — CID 171085004

IUPACmethyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](CC(F)F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO4/c1-11(2,3)18-10(16)14(4)7(6-8(12)13)9(15)17-5/h7-8H,6H2,1-5H3/t7-/m1/s1
InChIKeyXPFOPFXSOBVIKM-SSDOTTSWSA-N
MW267.27 g/mol
LogP2.05
Rot. Bonds4

About methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 171085004) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID171085004
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Namemethyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](CC(F)F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO4/c1-11(2,3)18-10(16)14(4)7(6-8(12)13)9(15)17-5/h7-8H,6H2,1-5H3/t7-/m1/s1
InChIKeyXPFOPFXSOBVIKM-SSDOTTSWSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 171085004) is methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is COC(=O)[C@@H](CC(F)F)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is XPFOPFXSOBVIKM-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-11(2,3)18-10(16)14(4)7(6-8(12)13)9(15)17-5/h7-8H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 267.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 171085004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).