methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

C14H23NO3 — CID 58289524

IUPACmethyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)C)C(=O)N21
InChIInChI=1S/C14H23NO3/c1-8(2)10-5-6-11-9(3)7-12(14(17)18-4)15(11)13(10)16/h8-12H,5-7H2,1-4H3/t9-,10-,11-,12+/m1/s1
InChIKeyXJCUOSVXGMYZGQ-KKOKHZNYSA-N
MW253.34 g/mol
LogP1.83
Rot. Bonds2

About methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 58289524) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID58289524
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)C)C(=O)N21
InChIInChI=1S/C14H23NO3/c1-8(2)10-5-6-11-9(3)7-12(14(17)18-4)15(11)13(10)16/h8-12H,5-7H2,1-4H3/t9-,10-,11-,12+/m1/s1
InChIKeyXJCUOSVXGMYZGQ-KKOKHZNYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 58289524) is methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)C)C(=O)N21.
What is the InChIKey of methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is XJCUOSVXGMYZGQ-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-8(2)10-5-6-11-9(3)7-12(14(17)18-4)15(11)13(10)16/h8-12H,5-7H2,1-4H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 58289524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).