tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate

C23H34N2O3 — CID 121146182

IUPACtert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCCCC(c3ccccc3)C2)C1
InChIInChI=1S/C23H34N2O3/c1-23(2,3)28-22(27)25-15-9-13-20(17-25)21(26)24-14-8-7-12-19(16-24)18-10-5-4-6-11-18/h4-6,10-11,19-20H,7-9,12-17H2,1-3H3
InChIKeyRHOBGRJBQZZMTB-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate

tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate (PubChem CID 121146182) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
PubChem CID121146182
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCCCC(c3ccccc3)C2)C1
InChIInChI=1S/C23H34N2O3/c1-23(2,3)28-22(27)25-15-9-13-20(17-25)21(26)24-14-8-7-12-19(16-24)18-10-5-4-6-11-18/h4-6,10-11,19-20H,7-9,12-17H2,1-3H3
InChIKeyRHOBGRJBQZZMTB-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 3-[3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 20614161
tert-butyl 3-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 122257425
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate (CID 121146182) is tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCCCC(c3ccccc3)C2)C1.
What is the InChIKey of tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is RHOBGRJBQZZMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-23(2,3)28-22(27)25-15-9-13-20(17-25)21(26)24-14-8-7-12-19(16-24)18-10-5-4-6-11-18/h4-6,10-11,19-20H,7-9,12-17H2,1-3H3.
What are the key properties of tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate?
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 121146182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).