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

C15H28N2O2 — CID 83851604

IUPACtert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
SMILESCCC1C2CNCCC2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-5-13-12-10-16-8-6-11(12)7-9-17(13)14(18)19-15(2,3)4/h11-13,16H,5-10H2,1-4H3
InChIKeyMTWXRUNUEGTHMF-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.63
Rot. Bonds1

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

tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate (PubChem CID 83851604) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
PubChem CID83851604
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
SMILESCCC1C2CNCCC2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-5-13-12-10-16-8-6-11(12)7-9-17(13)14(18)19-15(2,3)4/h11-13,16H,5-10H2,1-4H3
InChIKeyMTWXRUNUEGTHMF-UHFFFAOYSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 144976875
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CID 170139098
methyl 3-ethyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 83848928
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
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tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
CID 169255149
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
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CID 95387190
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate (CID 83851604) is tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate is CCC1C2CNCCC2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate?
The InChIKey is MTWXRUNUEGTHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-5-13-12-10-16-8-6-11(12)7-9-17(13)14(18)19-15(2,3)4/h11-13,16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate?
tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 83851604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).