tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate

C13H21NO2 — CID 141341515

IUPACtert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNC2=CCCCC21
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyDTZPRSLVSFAZKU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate

tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate (PubChem CID 141341515) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate
PubChem CID141341515
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNC2=CCCCC21
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyDTZPRSLVSFAZKU-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate (CID 141341515) is tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate is CC(C)(C)OC(=O)C1CNC2=CCCCC21.
What is the InChIKey of tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate?
The InChIKey is DTZPRSLVSFAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h7,9-10,14H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate?
tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,3a,4,5,6-hexahydro-1H-indole-3-carboxylate is sourced from PubChem (CID 141341515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).