methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C10H17NO3 — CID 124706416

IUPACmethyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CCC[C@H](O)[C@@H]21
InChIInChI=1S/C10H17NO3/c1-14-10(13)11-6-5-7-3-2-4-8(12)9(7)11/h7-9,12H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeySSYZUHKZYTYIMU-XHNCKOQMSA-N
MW199.25 g/mol
LogP0.99
Rot. Bonds

About methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 124706416) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID124706416
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CCC[C@H](O)[C@@H]21
InChIInChI=1S/C10H17NO3/c1-14-10(13)11-6-5-7-3-2-4-8(12)9(7)11/h7-9,12H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeySSYZUHKZYTYIMU-XHNCKOQMSA-N
XLogP0.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
CID 14729156
methyl 2-(2-hydroxycyclopentyl)pyrrolidine-1-carboxylate
CID 79544161
methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate
CID 124636672
ethane;1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 168995573
methyl 2-methoxyazetidine-1-carboxylate
CID 139914058
tert-butyl 3-amino-2-cyclobutylpyrrolidine-1-carboxylate
CID 84800571
methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 134952036
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
tert-butyl 3-(aminomethyl)-2-cyclobutylpyrrolidine-1-carboxylate
CID 84804762
methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 102373895
methyl 2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate;molecular hydrogen
CID 169160570
1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 102229459

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 124706416) is methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is COC(=O)N1CC[C@@H]2CCC[C@H](O)[C@@H]21.
What is the InChIKey of methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is SSYZUHKZYTYIMU-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H17NO3/c1-14-10(13)11-6-5-7-3-2-4-8(12)9(7)11/h7-9,12H,2-6H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 124706416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).