tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate

C13H21NO3 — CID 130003514

IUPACtert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C2=CCCCC21
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-11(15)9-6-4-5-7-10(9)14/h6,10-11,15H,4-5,7-8H2,1-3H3
InChIKeyFQXNXNRRZBDXGG-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.08
Rot. Bonds

About tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate

tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate (PubChem CID 130003514) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
PubChem CID130003514
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C2=CCCCC21
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-11(15)9-6-4-5-7-10(9)14/h6,10-11,15H,4-5,7-8H2,1-3H3
InChIKeyFQXNXNRRZBDXGG-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(R)-cyclopenten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 12137144
tert-butyl 4-[(R)-cyclopenten-1-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11500350
tert-butyl 2-[(E)-3-hydroxyoct-1-enyl]pyrrolidine-1-carboxylate
CID 21516708
Tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate
CID 54175922
tert-butyl (4S)-4-[(R)-cycloocten-1-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69703877
tert-butyl 4-[(R)-cycloocten-1-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69703880
Tert-butyl 4-[cycloocten-1-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69704079
Tert-butyl 4-[cyclopenten-1-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69704363
tert-butyl (4S)-4-[(R)-cyclopenten-1-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69704715
tert-butyl (4S)-4-[cyclopenten-1-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69704717
tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70978225
tert-butyl (4S)-4-[(R)-[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87956595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate (CID 130003514) is tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C2=CCCCC21.
What is the InChIKey of tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is FQXNXNRRZBDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-11(15)9-6-4-5-7-10(9)14/h6,10-11,15H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2,3,5,6,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 130003514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).