tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate

C13H21NO2 — CID 162398177

IUPACtert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CCC=C[C@H]21
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14/h5,7,10-11H,4,6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyLDZNWGBVLBNAAO-GHMZBOCLSA-N
MW223.32 g/mol
LogP2.96
Rot. Bonds

About tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate

tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate (PubChem CID 162398177) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
PubChem CID162398177
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CCC=C[C@H]21
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14/h5,7,10-11H,4,6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyLDZNWGBVLBNAAO-GHMZBOCLSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate (CID 162398177) is tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2CCC=C[C@H]21.
What is the InChIKey of tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The InChIKey is LDZNWGBVLBNAAO-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14/h5,7,10-11H,4,6,8-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 162398177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).