(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one

C13H21NO3 — CID 71469869

IUPAC(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21NO3/c1-4-8-7-14-9(5-6-10(14)15)12-11(8)16-13(2,3)17-12/h8-9,11-12H,4-7H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyPQFWYTWPMNSADM-FSZOTQKASA-N
MW239.31 g/mol
LogP1.54
Rot. Bonds1

About (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one

(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one (PubChem CID 71469869) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one.

Molecular Properties

Compound Name(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one
PubChem CID71469869
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21NO3/c1-4-8-7-14-9(5-6-10(14)15)12-11(8)16-13(2,3)17-12/h8-9,11-12H,4-7H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyPQFWYTWPMNSADM-FSZOTQKASA-N
XLogP1.54
TPSA38.77 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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one 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

(2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one
CID 71469870
[(6S,7S,8S,8aS)-7-acetyloxy-6-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 124011982
(1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one
CID 139066716
(3aS,4aS,9aS)-3,3a,4,4a,5,6,9,9a-octahydro-2H-furo[2,3-f]indolizin-7-one
CID 12127499
7-ethyl-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 141900593
(7S)-7-ethyl-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 141900594
(3aR,4aS,9aS)-3,3a,4,4a,5,6,9,9a-octahydro-2H-furo[2,3-f]indolizin-7-one
CID 11367373
(3aR,8S,9aR,9bS)-8-butyl-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 16081472
[(6S,7S,8R,8aS)-7-acetyloxy-6-(2-bromoethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 101507064

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one?
The IUPAC name of (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one (CID 71469869) is (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one.
What is the SMILES notation for (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one?
The canonical SMILES for (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one is CC[C@H]1CN2C(=O)CC[C@H]2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one?
The InChIKey is PQFWYTWPMNSADM-FSZOTQKASA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-8-7-14-9(5-6-10(14)15)12-11(8)16-13(2,3)17-12/h8-9,11-12H,4-7H2,1-3H3/t8-,9-,11-,12+/m0/s1.
What are the key properties of (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one?
(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one has a molecular weight of 239.31 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one is sourced from PubChem (CID 71469869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).