2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid

C14H21NO6 — CID 67878090

IUPAC2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C(NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C14H21NO6/c1-14(2,3)21-13(19)15-9-7-5-6-8(12(18)20-4)10(9)11(16)17/h9H,5-7H2,1-4H3,(H,15,19)(H,16,17)
InChIKeyUHQJDHCISJNNSV-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.62
Rot. Bonds3

About 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid

2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid (PubChem CID 67878090) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
PubChem CID67878090
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C(NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C14H21NO6/c1-14(2,3)21-13(19)15-9-7-5-6-8(12(18)20-4)10(9)11(16)17/h9H,5-7H2,1-4H3,(H,15,19)(H,16,17)
InChIKeyUHQJDHCISJNNSV-UHFFFAOYSA-N
XLogP1.62
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid (CID 67878090) is 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid is COC(=O)C1=C(C(=O)O)C(NC(=O)OC(C)(C)C)CCC1.
What is the InChIKey of 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?
The InChIKey is UHQJDHCISJNNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-14(2,3)21-13(19)15-9-7-5-6-8(12(18)20-4)10(9)11(16)17/h9H,5-7H2,1-4H3,(H,15,19)(H,16,17).
What are the key properties of 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?
2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 67878090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).