methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate

C16H21NO4 — CID 11312358

IUPACmethyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](CCCO)N2
InChIInChI=1S/C16H21NO4/c1-20-16(19)10-4-5-14-12(9-10)15-11(6-8-21-15)13(17-14)3-2-7-18/h4-5,9,11,13,15,17-18H,2-3,6-8H2,1H3/t11-,13+,15-/m0/s1
InChIKeyJVGYOJLHITXJGM-LNSITVRQSA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds4

About methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate

methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate (PubChem CID 11312358) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate
PubChem CID11312358
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](CCCO)N2
InChIInChI=1S/C16H21NO4/c1-20-16(19)10-4-5-14-12(9-10)15-11(6-8-21-15)13(17-14)3-2-7-18/h4-5,9,11,13,15,17-18H,2-3,6-8H2,1H3/t11-,13+,15-/m0/s1
InChIKeyJVGYOJLHITXJGM-LNSITVRQSA-N
XLogP2.12
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,9bS)-4-(3-hydroxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11173718
3-[(3aS,4R,9bS)-8-fluoro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 10999500
3-[(3aS,4R,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 11335929
3-[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 15548474
3-[(3aR,4R,9bR)-8-ethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 102513448
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
CID 101173420
3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 135070047
4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
CID 101173424
4-[(4aR,5R,10bR)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
CID 102464253
3-[(3aR,4R,9bR)-6-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 102513449
methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate
CID 154072312
methyl benzoate;3-(oxiran-2-yl)propan-1-ol
CID 174580613

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate?
The IUPAC name of methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate (CID 11312358) is methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate?
The canonical SMILES for methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](CCCO)N2.
What is the InChIKey of methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate?
The InChIKey is JVGYOJLHITXJGM-LNSITVRQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-16(19)10-4-5-14-12(9-10)15-11(6-8-21-15)13(17-14)3-2-7-18/h4-5,9,11,13,15,17-18H,2-3,6-8H2,1H3/t11-,13+,15-/m0/s1.
What are the key properties of methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate?
methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate is sourced from PubChem (CID 11312358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).