methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

C17H31NO6 — CID 87471364

IUPACmethyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCC(C(C)=O)N(OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-12(19)13(10-9-11-14(20)22-8)18(24-17(5,6)7)15(21)23-16(2,3)4/h13H,9-11H2,1-8H3
InChIKeyKNFMXQCSZXMEKI-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.25
Rot. Bonds7

About methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (PubChem CID 87471364) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
PubChem CID87471364
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Namemethyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCC(C(C)=O)N(OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-12(19)13(10-9-11-14(20)22-8)18(24-17(5,6)7)15(21)23-16(2,3)4/h13H,9-11H2,1-8H3
InChIKeyKNFMXQCSZXMEKI-UHFFFAOYSA-N
XLogP3.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (CID 87471364) is methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.
What is the SMILES notation for methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The canonical SMILES for methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is COC(=O)CCCC(C(C)=O)N(OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The InChIKey is KNFMXQCSZXMEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-12(19)13(10-9-11-14(20)22-8)18(24-17(5,6)7)15(21)23-16(2,3)4/h13H,9-11H2,1-8H3.
What are the key properties of methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate has a molecular weight of 345.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is sourced from PubChem (CID 87471364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).