tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate

C17H23NO2 — CID 10923733

IUPACtert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate
SMILESCC(C)(C)OC(=O)C12CCCCN1Cc1ccccc12
InChIInChI=1S/C17H23NO2/c1-16(2,3)20-15(19)17-10-6-7-11-18(17)12-13-8-4-5-9-14(13)17/h4-5,8-9H,6-7,10-12H2,1-3H3
InChIKeyAMKPPVCECYSUFP-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate

tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate (PubChem CID 10923733) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate
PubChem CID10923733
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate
SMILESCC(C)(C)OC(=O)C12CCCCN1Cc1ccccc12
InChIInChI=1S/C17H23NO2/c1-16(2,3)20-15(19)17-10-6-7-11-18(17)12-13-8-4-5-9-14(13)17/h4-5,8-9H,6-7,10-12H2,1-3H3
InChIKeyAMKPPVCECYSUFP-UHFFFAOYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate?
The IUPAC name of tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate (CID 10923733) is tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate.
What is the SMILES notation for tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate?
The canonical SMILES for tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate is CC(C)(C)OC(=O)C12CCCCN1Cc1ccccc12.
What is the InChIKey of tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate?
The InChIKey is AMKPPVCECYSUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,3)20-15(19)17-10-6-7-11-18(17)12-13-8-4-5-9-14(13)17/h4-5,8-9H,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate?
tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindole-10b-carboxylate is sourced from PubChem (CID 10923733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).