methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C17H31NO5 — CID 21303800

IUPACmethyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO5/c1-15(2,3)22-12-8-10-17(11-9-12,13(19)21-7)18-14(20)23-16(4,5)6/h12H,8-11H2,1-7H3,(H,18,20)
InChIKeySGBALGWIZARHFV-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.18
Rot. Bonds3

About methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 21303800) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID21303800
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO5/c1-15(2,3)22-12-8-10-17(11-9-12,13(19)21-7)18-14(20)23-16(4,5)6/h12H,8-11H2,1-7H3,(H,18,20)
InChIKeySGBALGWIZARHFV-UHFFFAOYSA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 21303800) is methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCC(OC(C)(C)C)CC1.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is SGBALGWIZARHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-15(2,3)22-12-8-10-17(11-9-12,13(19)21-7)18-14(20)23-16(4,5)6/h12H,8-11H2,1-7H3,(H,18,20).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 21303800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).