tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C13H23NO2 — CID 86315338

IUPACtert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h9-11,14H,4-8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyOCFZHGWTHXLDLR-VWYCJHECSA-N
MW225.33 g/mol
LogP2.25
Rot. Bonds1

About tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 86315338) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID86315338
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h9-11,14H,4-8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyOCFZHGWTHXLDLR-VWYCJHECSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 86315338) is tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is OCFZHGWTHXLDLR-VWYCJHECSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h9-11,14H,4-8H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 86315338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).