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

C13H21NO3 — CID 71463666

IUPACtert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)CC[C@@H]21
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-6-9-8-10(15)4-5-11(9)14/h9,11H,4-8H2,1-3H3/t9-,11+/m1/s1
InChIKeyFAFPNFIAMGOSNB-KOLCDFICSA-N
MW239.31 g/mol
LogP2.37
Rot. Bonds

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

tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 71463666) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID71463666
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)CC[C@@H]21
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-6-9-8-10(15)4-5-11(9)14/h9,11H,4-8H2,1-3H3/t9-,11+/m1/s1
InChIKeyFAFPNFIAMGOSNB-KOLCDFICSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 71463666) is tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)CC[C@@H]21.
What is the InChIKey of tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is FAFPNFIAMGOSNB-KOLCDFICSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-6-9-8-10(15)4-5-11(9)14/h9,11H,4-8H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 71463666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).