[(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate

C11H17NO3 — CID 131881589

IUPAC[(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate
SMILESCC[C@H]1[C@@H](OC=O)CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-2-8-9-3-4-11(14)12(9)6-5-10(8)15-7-13/h7-10H,2-6H2,1H3/t8-,9+,10+/m1/s1
InChIKeyYUDZRSVDNROFBT-UTLUCORTSA-N
MW211.26 g/mol
LogP0.95
Rot. Bonds3

About [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate

[(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate (PubChem CID 131881589) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate.

Molecular Properties

Compound Name[(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate
PubChem CID131881589
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name[(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate
SMILESCC[C@H]1[C@@H](OC=O)CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-2-8-9-3-4-11(14)12(9)6-5-10(8)15-7-13/h7-10H,2-6H2,1H3/t8-,9+,10+/m1/s1
InChIKeyYUDZRSVDNROFBT-UTLUCORTSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(7S,8S)-7-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10606815
7-(iodomethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85145376
7-ethyl-6-(fluoromethylidene)-2,5,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 175976038
(7R,8R)-7-propan-2-yl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 45096358
7-ethyl-6-propan-2-ylidene-2,5,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 175973761
(8S,8aR)-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 127256799
ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
CID 13179720
(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131856644
(6S,8R,8aS)-6-ethyl-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 102151511
CID 58901963
CID 58901963
(8S,8aS)-8-ethenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11693960
(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 130756851

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
The IUPAC name of [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate (CID 131881589) is [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate.
What is the SMILES notation for [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
The canonical SMILES for [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate is CC[C@H]1[C@@H](OC=O)CCN2C(=O)CC[C@@H]12.
What is the InChIKey of [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
The InChIKey is YUDZRSVDNROFBT-UTLUCORTSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-8-9-3-4-11(14)12(9)6-5-10(8)15-7-13/h7-10H,2-6H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate?
[(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate has a molecular weight of 211.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R,8aS)-8-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] formate is sourced from PubChem (CID 131881589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).