[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate

C13H22N2O2 — CID 135442240

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
SMILESCC(=[N+]=[N-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)11-6-5-9(3)7-12(11)17-13(16)10(4)15-14/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
InChIKeyNAENKYWWDNFOEJ-ADEWGFFLSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate (PubChem CID 135442240) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
PubChem CID135442240
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
SMILESCC(=[N+]=[N-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)11-6-5-9(3)7-12(11)17-13(16)10(4)15-14/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
InChIKeyNAENKYWWDNFOEJ-ADEWGFFLSA-N
XLogP2.68
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-3-oxobutanedioate
CID 123712529
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 11779730
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
CID 11782134

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate (CID 135442240) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate is CC(=[N+]=[N-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate?
The InChIKey is NAENKYWWDNFOEJ-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(2)11-6-5-9(3)7-12(11)17-13(16)10(4)15-14/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate has a molecular weight of 238.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate is sourced from PubChem (CID 135442240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).