tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate

C18H33NO2 — CID 162403109

IUPACtert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@H]1CC1CCCCC1
InChIInChI=1S/C18H33NO2/c1-18(2,3)21-17(20)19-13-9-5-8-12-16(19)14-15-10-6-4-7-11-15/h15-16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyZBNQRBYNBANODL-INIZCTEOSA-N
MW295.47 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate

tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate (PubChem CID 162403109) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate
PubChem CID162403109
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Nametert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@H]1CC1CCCCC1
InChIInChI=1S/C18H33NO2/c1-18(2,3)21-17(20)19-13-9-5-8-12-16(19)14-15-10-6-4-7-11-15/h15-16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyZBNQRBYNBANODL-INIZCTEOSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate
CID 132938762
N-(2-cyclohexylethyl)-N-ethylcarbamic acid 1,1-dimethylethyl ester
CID 132938772
tert-butyl (2S)-2-[(1S,3R)-3-methylcyclohexyl]pyrrolidine-1-carboxylate
CID 134963296
tert-butyl (2S)-2-[(3R,5S)-3,5-dimethylcyclohexyl]pyrrolidine-1-carboxylate
CID 134963297
2-(Cyclohexylmethyl)-1-pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester
CID 154290643
2-(Cyclohexylmethyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 162408382
Tert-butyl 2-(cyclohexylmethyl)azepane-1-carboxylate
CID 162408383
N-(2-cyclohexylethyl)-N-(1-methylethyl)carbamic acid 1,1-dimethylethyl ester
CID 164666225
Tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
N-(2-cyclohexylethyl)-N-(1,1-dimethylethyl)carbamic acid 1,1-dimethylethyl ester
CID 164666830
tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate
CID 164667022
tert-butyl (2R,3S)-3-butyl-2-hexylazetidine-1-carboxylate
CID 11449371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate (CID 162403109) is tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate?
The InChIKey is ZBNQRBYNBANODL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H33NO2/c1-18(2,3)21-17(20)19-13-9-5-8-12-16(19)14-15-10-6-4-7-11-15/h15-16H,4-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate?
tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate has a molecular weight of 295.47 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyclohexylmethyl)azepane-1-carboxylate is sourced from PubChem (CID 162403109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).