tert-butyl 2-piperidin-4-ylazepane-1-carboxylate

C16H30N2O2 — CID 64612498

IUPACtert-butyl 2-piperidin-4-ylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1C1CCNCC1
InChIInChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-12-6-4-5-7-14(18)13-8-10-17-11-9-13/h13-14,17H,4-12H2,1-3H3
InChIKeyPFOBUJWFQXERRH-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl 2-piperidin-4-ylazepane-1-carboxylate

tert-butyl 2-piperidin-4-ylazepane-1-carboxylate (PubChem CID 64612498) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 2-piperidin-4-ylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-piperidin-4-ylazepane-1-carboxylate
PubChem CID64612498
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 2-piperidin-4-ylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1C1CCNCC1
InChIInChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-12-6-4-5-7-14(18)13-8-10-17-11-9-13/h13-14,17H,4-12H2,1-3H3
InChIKeyPFOBUJWFQXERRH-UHFFFAOYSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
CID 95387190
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate
CID 83488863
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
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CID 107246835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-piperidin-4-ylazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-piperidin-4-ylazepane-1-carboxylate (CID 64612498) is tert-butyl 2-piperidin-4-ylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-piperidin-4-ylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-piperidin-4-ylazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1C1CCNCC1.
What is the InChIKey of tert-butyl 2-piperidin-4-ylazepane-1-carboxylate?
The InChIKey is PFOBUJWFQXERRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-12-6-4-5-7-14(18)13-8-10-17-11-9-13/h13-14,17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-piperidin-4-ylazepane-1-carboxylate?
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-piperidin-4-ylazepane-1-carboxylate is sourced from PubChem (CID 64612498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).