[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate

C22H31NO2 — CID 101425692

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H31NO2/c1-14(2)17-10-8-15(3)12-20(17)25-21(24)16-9-11-19(23-7)18(13-16)22(4,5)6/h9,11,13-15,17,20H,8,10,12H2,1-6H3/t15-,17?,20-/m1/s1
InChIKeyQVDMNUCQBMMUPO-QMBUQHDCSA-N
MW341.50 g/mol
LogP6.15
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate (PubChem CID 101425692) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate
PubChem CID101425692
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H31NO2/c1-14(2)17-10-8-15(3)12-20(17)25-21(24)16-9-11-19(23-7)18(13-16)22(4,5)6/h9,11,13-15,17,20H,8,10,12H2,1-6H3/t15-,17?,20-/m1/s1
InChIKeyQVDMNUCQBMMUPO-QMBUQHDCSA-N
XLogP6.15
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate (CID 101425692) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1C(C)(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate?
The InChIKey is QVDMNUCQBMMUPO-QMBUQHDCSA-N. The full InChI is InChI=1S/C22H31NO2/c1-14(2)17-10-8-15(3)12-20(17)25-21(24)16-9-11-19(23-7)18(13-16)22(4,5)6/h9,11,13-15,17,20H,8,10,12H2,1-6H3/t15-,17?,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate has a molecular weight of 341.50 g/mol, XLogP of 6.15, 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] 3-tert-butyl-4-isocyanobenzoate is sourced from PubChem (CID 101425692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).