tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate

C19H34N2O3 — CID 95776693

IUPACtert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C)N(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H34N2O3/c1-14-7-6-8-15(2)21(13-14)17(22)16-9-11-20(12-10-16)18(23)24-19(3,4)5/h14-16H,6-13H2,1-5H3/t14-,15+/m1/s1
InChIKeyLBLUAFXLYRBNMO-CABCVRRESA-N
MW338.49 g/mol
LogP3.67
Rot. Bonds1

About tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate (PubChem CID 95776693) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate
PubChem CID95776693
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Nametert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C)N(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H34N2O3/c1-14-7-6-8-15(2)21(13-14)17(22)16-9-11-20(12-10-16)18(23)24-19(3,4)5/h14-16H,6-13H2,1-5H3/t14-,15+/m1/s1
InChIKeyLBLUAFXLYRBNMO-CABCVRRESA-N
XLogP3.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-[(2S)-2-methyl-4-propan-2-ylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 68817055
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl 3-(3-methylcyclohexanecarbonyl)pyrrolidine-1-carboxylate
CID 107092003
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl 3-[(2,6-dimethylpiperidin-1-yl)amino]pyrrolidine-1-carboxylate
CID 83010236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate (CID 95776693) is tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate is C[C@@H]1CCC[C@H](C)N(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is LBLUAFXLYRBNMO-CABCVRRESA-N. The full InChI is InChI=1S/C19H34N2O3/c1-14-7-6-8-15(2)21(13-14)17(22)16-9-11-20(12-10-16)18(23)24-19(3,4)5/h14-16H,6-13H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 338.49 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 95776693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).