dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate

C15H23NO6 — CID 54388831

IUPACdimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C15H23NO6/c1-15(2,3)22-14(19)16-10-8-6-7-9(12(17)20-4)11(10)13(18)21-5/h10H,6-8H2,1-5H3,(H,16,19)
InChIKeyVFEKVMKXXZSPBL-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.71
Rot. Bonds3

About dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate

dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate (PubChem CID 54388831) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate
PubChem CID54388831
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namedimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C15H23NO6/c1-15(2,3)22-14(19)16-10-8-6-7-9(12(17)20-4)11(10)13(18)21-5/h10H,6-8H2,1-5H3,(H,16,19)
InChIKeyVFEKVMKXXZSPBL-UHFFFAOYSA-N
XLogP1.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate (CID 54388831) is dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(NC(=O)OC(C)(C)C)CCC1.
What is the InChIKey of dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate?
The InChIKey is VFEKVMKXXZSPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-15(2,3)22-14(19)16-10-8-6-7-9(12(17)20-4)11(10)13(18)21-5/h10H,6-8H2,1-5H3,(H,16,19).
What are the key properties of dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate?
dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 54388831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).