tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate

C21H29N3O4 — CID 118570220

IUPACtert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1ccccn1)CC1(CC1)O2
InChIInChI=1S/C21H29N3O4/c1-19(2,3)27-18(26)23-12-9-21(10-13-23)15-24(14-20(28-21)7-8-20)17(25)16-6-4-5-11-22-16/h4-6,11H,7-10,12-15H2,1-3H3
InChIKeyWHZMBEKFXMRSOV-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate

tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate (PubChem CID 118570220) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
PubChem CID118570220
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1ccccn1)CC1(CC1)O2
InChIInChI=1S/C21H29N3O4/c1-19(2,3)27-18(26)23-12-9-21(10-13-23)15-24(14-20(28-21)7-8-20)17(25)16-6-4-5-11-22-16/h4-6,11H,7-10,12-15H2,1-3H3
InChIKeyWHZMBEKFXMRSOV-UHFFFAOYSA-N
XLogP2.86
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate with MolForge

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Related Compounds

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CID 118570228
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tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
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tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
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tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
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tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
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tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 141469930
tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
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tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 22236948
2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate
CID 162176362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate?
The IUPAC name of tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate (CID 118570220) is tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate.
What is the SMILES notation for tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate?
The canonical SMILES for tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1ccccn1)CC1(CC1)O2.
What is the InChIKey of tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate?
The InChIKey is WHZMBEKFXMRSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-19(2,3)27-18(26)23-12-9-21(10-13-23)15-24(14-20(28-21)7-8-20)17(25)16-6-4-5-11-22-16/h4-6,11H,7-10,12-15H2,1-3H3.
What are the key properties of tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate?
tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate is sourced from PubChem (CID 118570220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).