tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H30N2O2 — CID 10881335

IUPACtert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C[C@@H]2/C=C\CCCCN2)C1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)20-12-8-9-15(14-20)13-16-10-6-4-5-7-11-19-16/h6,9-10,16,19H,4-5,7-8,11-14H2,1-3H3/b10-6-/t16-/m0/s1
InChIKeyPYJNMRNXEAZXTO-DIEDAUMRSA-N
MW306.45 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10881335) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID10881335
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C[C@@H]2/C=C\CCCCN2)C1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)20-12-8-9-15(14-20)13-16-10-6-4-5-7-11-19-16/h6,9-10,16,19H,4-5,7-8,11-14H2,1-3H3/b10-6-/t16-/m0/s1
InChIKeyPYJNMRNXEAZXTO-DIEDAUMRSA-N
XLogP3.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 10881335) is tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(C[C@@H]2/C=C\CCCCN2)C1.
What is the InChIKey of tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PYJNMRNXEAZXTO-DIEDAUMRSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)20-12-8-9-15(14-20)13-16-10-6-4-5-7-11-19-16/h6,9-10,16,19H,4-5,7-8,11-14H2,1-3H3/b10-6-/t16-/m0/s1.
What are the key properties of tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10881335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).