tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate

C13H21NO3 — CID 135039760

IUPACtert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(=O)N2CCCC[C@H]12
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)9-8-11(15)14-7-5-4-6-10(9)14/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyJPTKCDIRRKAAJF-NXEZZACHSA-N
MW239.31 g/mol
LogP1.73
Rot. Bonds1

About tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate

tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate (PubChem CID 135039760) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate
PubChem CID135039760
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(=O)N2CCCC[C@H]12
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)9-8-11(15)14-7-5-4-6-10(9)14/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyJPTKCDIRRKAAJF-NXEZZACHSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10921169
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate
CID 114223470
trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate
CID 59992106
tert-butyl 2-sulfanylcyclohexane-1-carboxylate
CID 138571057
ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate
CID 171364155
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl cyclopropanecarboxylate
CID 157212632
2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)acetic acid
CID 82399008
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 12068985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate?
The IUPAC name of tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate (CID 135039760) is tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate?
The canonical SMILES for tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC(=O)N2CCCC[C@H]12.
What is the InChIKey of tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate?
The InChIKey is JPTKCDIRRKAAJF-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)9-8-11(15)14-7-5-4-6-10(9)14/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate?
tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-1-carboxylate is sourced from PubChem (CID 135039760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).