[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate

C21H28N2O4 — CID 101171948

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate
SMILES[2H]C([2H])(OCC(=O)C(=[N+]=[N-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C21H28N2O4/c1-14(2)17-10-9-15(3)11-19(17)27-21(25)20(23-22)18(24)13-26-12-16-7-5-4-6-8-16/h4-8,14-15,17,19H,9-13H2,1-3H3/t15-,17+,19-/m1/s1/i12D2
InChIKeyOVQMODWJRPIOEK-LYNIIPFZSA-N
MW374.48 g/mol
LogP3.45
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate (PubChem CID 101171948) has the molecular formula C21H28N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate
PubChem CID101171948
Molecular FormulaC21H28N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate
SMILES[2H]C([2H])(OCC(=O)C(=[N+]=[N-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C21H28N2O4/c1-14(2)17-10-9-15(3)11-19(17)27-21(25)20(23-22)18(24)13-26-12-16-7-5-4-6-8-16/h4-8,14-15,17,19H,9-13H2,1-3H3/t15-,17+,19-/m1/s1/i12D2
InChIKeyOVQMODWJRPIOEK-LYNIIPFZSA-N
XLogP3.45
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate
CID 101171954
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate
CID 101178410
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
CID 139845096
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate
CID 139246703
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-methyl-3-phenyl-2-trimethylsilylpropanoate
CID 14001581

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate (CID 101171948) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate is [2H]C([2H])(OCC(=O)C(=[N+]=[N-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate?
The InChIKey is OVQMODWJRPIOEK-LYNIIPFZSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(2)17-10-9-15(3)11-19(17)27-21(25)20(23-22)18(24)13-26-12-16-7-5-4-6-8-16/h4-8,14-15,17,19H,9-13H2,1-3H3/t15-,17+,19-/m1/s1/i12D2.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate has a molecular weight of 374.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazo-4-[dideuterio(phenyl)methoxy]-3-oxobutanoate is sourced from PubChem (CID 101171948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).