methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C11H19F2NO4 — CID 86710404

IUPACmethyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO4/c1-10(2,3)18-9(16)14-7(8(15)17-5)6-11(4,12)13/h7H,6H2,1-5H3,(H,14,16)/t7-/m0/s1
InChIKeyXDDHRHFKTNUBLQ-ZETCQYMHSA-N
MW267.27 g/mol
LogP2.10
Rot. Bonds4

About methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 86710404) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID86710404
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Namemethyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO4/c1-10(2,3)18-9(16)14-7(8(15)17-5)6-11(4,12)13/h7H,6H2,1-5H3,(H,14,16)/t7-/m0/s1
InChIKeyXDDHRHFKTNUBLQ-ZETCQYMHSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 86710404) is methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@H](CC(C)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is XDDHRHFKTNUBLQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-10(2,3)18-9(16)14-7(8(15)17-5)6-11(4,12)13/h7H,6H2,1-5H3,(H,14,16)/t7-/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 267.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 86710404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).