tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate

C13H22N2O3 — CID 83671533

IUPACtert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(=O)CNCC21
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-6-4-5-9-10(15)7-14-8-11(9)16/h9-10,14H,4-8H2,1-3H3
InChIKeyVLTLQJYXXWQCIV-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.17
Rot. Bonds

About tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate

tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate (PubChem CID 83671533) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
PubChem CID83671533
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(=O)CNCC21
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-6-4-5-9-10(15)7-14-8-11(9)16/h9-10,14H,4-8H2,1-3H3
InChIKeyVLTLQJYXXWQCIV-UHFFFAOYSA-N
XLogP1.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 161427506
tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate
CID 102236237
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
CID 103845860
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
CID 144976888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate (CID 83671533) is tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2C(=O)CNCC21.
What is the InChIKey of tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate?
The InChIKey is VLTLQJYXXWQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-6-4-5-9-10(15)7-14-8-11(9)16/h9-10,14H,4-8H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate?
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 83671533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).