tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H26N2O3 — CID 162443734

IUPACtert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cnccc1C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-13-5-6-14(20)10-12(9-13)15-7-8-19-11-16(15)22-4/h7-8,11-14H,5-6,9-10H2,1-4H3/t12?,13-,14+
InChIKeyHNSFEWHPNDVESC-AGUYFDCRSA-N
MW318.42 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 162443734) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID162443734
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cnccc1C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-13-5-6-14(20)10-12(9-13)15-7-8-19-11-16(15)22-4/h7-8,11-14H,5-6,9-10H2,1-4H3/t12?,13-,14+
InChIKeyHNSFEWHPNDVESC-AGUYFDCRSA-N
XLogP3.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(3-methoxypyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943496
tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10107410
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46114360
tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949361
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405340
tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939749
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 10545155
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 162443734) is tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cnccc1C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HNSFEWHPNDVESC-AGUYFDCRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-13-5-6-14(20)10-12(9-13)15-7-8-19-11-16(15)22-4/h7-8,11-14H,5-6,9-10H2,1-4H3/t12?,13-,14+.
What are the key properties of tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 162443734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).