methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate

C16H16N2O3 — CID 170940616

IUPACmethyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3[C@@H]4COC[C@H]3C4)ccc2c1
InChIInChI=1S/C16H16N2O3/c1-20-16(19)11-2-4-14-10(6-11)3-5-15(17-14)18-12-7-13(18)9-21-8-12/h2-6,12-13H,7-9H2,1H3/t12-,13+
InChIKeyDAMHQLVXTHNOFU-BETUJISGSA-N
MW284.31 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate

methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate (PubChem CID 170940616) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate
PubChem CID170940616
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3[C@@H]4COC[C@H]3C4)ccc2c1
InChIInChI=1S/C16H16N2O3/c1-20-16(19)11-2-4-14-10(6-11)3-5-15(17-14)18-12-7-13(18)9-21-8-12/h2-6,12-13H,7-9H2,1H3/t12-,13+
InChIKeyDAMHQLVXTHNOFU-BETUJISGSA-N
XLogP2.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate with MolForge

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Related Compounds

methyl 2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)quinoline-6-carboxylate
CID 170940657
methyl 2-tert-butylquinoline-6-carboxylate
CID 57458162
methyl 2-(oxan-4-yl)indazole-6-carboxylate
CID 137377490
methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate
CID 162737774
methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate
CID 142312771
methyl 2-cyclopentylindazole-6-carboxylate
CID 54059647
methyl phenazine-2-carboxylate
CID 617185
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172656625
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
methyl 2-methylsulfonylquinoline-6-carboxylate;(2-methylsulfonylquinolin-6-yl)methanol;oxolane
CID 159187686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate?
The IUPAC name of methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate (CID 170940616) is methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate?
The canonical SMILES for methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate is COC(=O)c1ccc2nc(N3[C@@H]4COC[C@H]3C4)ccc2c1.
What is the InChIKey of methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate?
The InChIKey is DAMHQLVXTHNOFU-BETUJISGSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-16(19)11-2-4-14-10(6-11)3-5-15(17-14)18-12-7-13(18)9-21-8-12/h2-6,12-13H,7-9H2,1H3/t12-,13+.
What are the key properties of methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate?
methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate is sourced from PubChem (CID 170940616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).