ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate

C15H23NO6 — CID 135019485

IUPACethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(ONC(=O)OC(C)(C)C)C(=O)C=CC[C@@H]1C
InChIInChI=1S/C15H23NO6/c1-6-20-12(18)15(10(2)8-7-9-11(15)17)22-16-13(19)21-14(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,16,19)/t10-,15+/m0/s1
InChIKeyXHRCGGCQAZVJBC-ZUZCIYMTSA-N
MW313.35 g/mol
LogP1.91
Rot. Bonds4

About ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 135019485) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID135019485
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nameethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(ONC(=O)OC(C)(C)C)C(=O)C=CC[C@@H]1C
InChIInChI=1S/C15H23NO6/c1-6-20-12(18)15(10(2)8-7-9-11(15)17)22-16-13(19)21-14(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,16,19)/t10-,15+/m0/s1
InChIKeyXHRCGGCQAZVJBC-ZUZCIYMTSA-N
XLogP1.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate
CID 91074692
ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 11630771
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclohexane-1-carboxylate
CID 102072144
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate (CID 135019485) is ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(ONC(=O)OC(C)(C)C)C(=O)C=CC[C@@H]1C.
What is the InChIKey of ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is XHRCGGCQAZVJBC-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H23NO6/c1-6-20-12(18)15(10(2)8-7-9-11(15)17)22-16-13(19)21-14(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,16,19)/t10-,15+/m0/s1.
What are the key properties of ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135019485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).