methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

C17H31NO6 — CID 87472015

IUPACmethyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)CN(OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-16(2,3)23-15(21)18(24-17(4,5)6)12-13(19)10-8-9-11-14(20)22-7/h8-12H2,1-7H3
InChIKeyUKZUNSOMQDTGAO-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.26
Rot. Bonds8

About methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (PubChem CID 87472015) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
PubChem CID87472015
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Namemethyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)CN(OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-16(2,3)23-15(21)18(24-17(4,5)6)12-13(19)10-8-9-11-14(20)22-7/h8-12H2,1-7H3
InChIKeyUKZUNSOMQDTGAO-UHFFFAOYSA-N
XLogP3.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 101089315
Methyl 5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87471364
Methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87472014
Methyl 8-(bis(tert-butoxycarbonyl)amino)-7-oxooctanoate
CID 88133702
Tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate
CID 123797143
Methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
Methyl 7-{[(tert-butoxy)carbonyl]amino}-6-oxoheptanoate
CID 140072430
Tert-butyl 10-[methoxy(methyl)amino]-10-oxodecanoate
CID 177260384

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (CID 87472015) is methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is COC(=O)CCCCC(=O)CN(OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The InChIKey is UKZUNSOMQDTGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-16(2,3)23-15(21)18(24-17(4,5)6)12-13(19)10-8-9-11-14(20)22-7/h8-12H2,1-7H3.
What are the key properties of methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate has a molecular weight of 345.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is sourced from PubChem (CID 87472015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).