tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate

C21H32N2O2 — CID 176915232

IUPACtert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=C2C=CC3=C(CCCCCC3)N2)C1
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)23-14-8-10-17(15-23)19-13-12-16-9-6-4-5-7-11-18(16)22-19/h12-13,22H,4-11,14-15H2,1-3H3
InChIKeyHZUAYGMHIJLRRB-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.04
Rot. Bonds

About tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate

tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate (PubChem CID 176915232) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate
PubChem CID176915232
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=C2C=CC3=C(CCCCCC3)N2)C1
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)23-14-8-10-17(15-23)19-13-12-16-9-6-4-5-7-11-18(16)22-19/h12-13,22H,4-11,14-15H2,1-3H3
InChIKeyHZUAYGMHIJLRRB-UHFFFAOYSA-N
XLogP5.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate with MolForge

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Related Compounds

CID 176935822
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CID 68971458
CID 68971458
CID 69738883
CID 69738883
CID 69738887
CID 69738887
CID 87972965
CID 87972965
CID 89748417
CID 89748417
CID 89796917
CID 89796917
CID 135292949
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CID 138498273
CID 138498273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate (CID 176915232) is tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=C2C=CC3=C(CCCCCC3)N2)C1.
What is the InChIKey of tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate?
The InChIKey is HZUAYGMHIJLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)23-14-8-10-17(15-23)19-13-12-16-9-6-4-5-7-11-18(16)22-19/h12-13,22H,4-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate?
tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 176915232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).