tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate

C14H24N2O3 — CID 163245880

IUPACtert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate
SMILESCN1CCC=C2CN(C(=O)OC(C)(C)C)CC(O)C21
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-8-10-6-5-7-15(4)12(10)11(17)9-16/h6,11-12,17H,5,7-9H2,1-4H3
InChIKeyXRLSJDULHAZPFT-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.23
Rot. Bonds

About tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate

tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 163245880) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate
PubChem CID163245880
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate
SMILESCN1CCC=C2CN(C(=O)OC(C)(C)C)CC(O)C21
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-8-10-6-5-7-15(4)12(10)11(17)9-16/h6,11-12,17H,5,7-9H2,1-4H3
InChIKeyXRLSJDULHAZPFT-UHFFFAOYSA-N
XLogP1.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
tert-butyl 2-oxo-6,6a-dihydro-4H-furo[2,3-c]pyrrole-5-carboxylate
CID 102588517
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate (CID 163245880) is tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate is CN1CCC=C2CN(C(=O)OC(C)(C)C)CC(O)C21.
What is the InChIKey of tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is XRLSJDULHAZPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-8-10-6-5-7-15(4)12(10)11(17)9-16/h6,11-12,17H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 163245880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).