methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate

C17H29F2NO7 — CID 76654854

IUPACmethyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate
SMILESCOC(=O)C(F)(F)CC(COC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29F2NO7/c1-15(2,3)26-13(22)20(7)11(9-17(18,19)12(21)24-8)10-25-14(23)27-16(4,5)6/h11H,9-10H2,1-8H3
InChIKeyVBOWZAGLQXLXHP-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.37
Rot. Bonds6

About methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate

methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate (PubChem CID 76654854) has the molecular formula C17H29F2NO7 and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate
PubChem CID76654854
Molecular FormulaC17H29F2NO7
Molecular Weight397.42 g/mol
Exact Mass397.19
IUPAC Namemethyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate
SMILESCOC(=O)C(F)(F)CC(COC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29F2NO7/c1-15(2,3)26-13(22)20(7)11(9-17(18,19)12(21)24-8)10-25-14(23)27-16(4,5)6/h11H,9-10H2,1-8H3
InChIKeyVBOWZAGLQXLXHP-UHFFFAOYSA-N
XLogP3.37
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate?
The IUPAC name of methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate (CID 76654854) is methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate.
What is the SMILES notation for methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate?
The canonical SMILES for methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate is COC(=O)C(F)(F)CC(COC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate?
The InChIKey is VBOWZAGLQXLXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2NO7/c1-15(2,3)26-13(22)20(7)11(9-17(18,19)12(21)24-8)10-25-14(23)27-16(4,5)6/h11H,9-10H2,1-8H3.
What are the key properties of methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate?
methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate has a molecular weight of 397.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate is sourced from PubChem (CID 76654854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).