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

C13H21NO2 — CID 18601013

IUPACtert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2CCC=CC2N1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h5,7,9-11,14H,4,6,8H2,1-3H3/t9-,10?,11+/m1/s1
InChIKeyPSWCPHQYKZUVED-FBKFWFMHSA-N
MW223.32 g/mol
LogP2.02
Rot. Bonds1

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

tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate (PubChem CID 18601013) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate
PubChem CID18601013
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2CCC=CC2N1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h5,7,9-11,14H,4,6,8H2,1-3H3/t9-,10?,11+/m1/s1
InChIKeyPSWCPHQYKZUVED-FBKFWFMHSA-N
XLogP2.02
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 ≤ 52.02
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

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tert-butyl (3R)-1,1-dioxo-1,2-thiazolidine-3-carboxylate
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tert-butyl (2R)-pyrrolidine-2-carboxylate
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CID 70085828
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CID 11820076

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate (CID 18601013) is tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]2CCC=CC2N1.
What is the InChIKey of tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate?
The InChIKey is PSWCPHQYKZUVED-FBKFWFMHSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h5,7,9-11,14H,4,6,8H2,1-3H3/t9-,10?,11+/m1/s1.
What are the key properties of tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate?
tert-butyl (2S,3aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.02, 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)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 18601013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).