tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate

C17H30N2O3 — CID 3238154

IUPACtert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(21)19-12-8-14(9-13-19)15(20)18-10-6-4-5-7-11-18/h14H,4-13H2,1-3H3
InChIKeyXUQNRNHUTLFSLT-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate

tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate (PubChem CID 3238154) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate
PubChem CID3238154
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(21)19-12-8-14(9-13-19)15(20)18-10-6-4-5-7-11-18/h14H,4-13H2,1-3H3
InChIKeyXUQNRNHUTLFSLT-UHFFFAOYSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate (CID 3238154) is tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is XUQNRNHUTLFSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-17(2,3)22-16(21)19-12-8-14(9-13-19)15(20)18-10-6-4-5-7-11-18/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate?
tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 3238154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).