tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate

C13H19NO2 — CID 141429376

IUPACtert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC=CCC2C1
InChIInChI=1S/C13H19NO2/c1-13(2,3)16-12(15)14-8-10-6-4-5-7-11(10)9-14/h4-6,11H,7-9H2,1-3H3
InChIKeyLFBLRZGQQPTVKH-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.74
Rot. Bonds

About tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate

tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate (PubChem CID 141429376) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate
PubChem CID141429376
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC=CCC2C1
InChIInChI=1S/C13H19NO2/c1-13(2,3)16-12(15)14-8-10-6-4-5-7-11(10)9-14/h4-6,11H,7-9H2,1-3H3
InChIKeyLFBLRZGQQPTVKH-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate (CID 141429376) is tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CC=CCC2C1.
What is the InChIKey of tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate?
The InChIKey is LFBLRZGQQPTVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)14-8-10-6-4-5-7-11(10)9-14/h4-6,11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate?
tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3,3a,4-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 141429376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).