(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C12H21NO2 — CID 10560449

IUPAC(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)C1CC(=O)N2C(CC[C@H]2CO)C1
InChIInChI=1S/C12H21NO2/c1-8(2)9-5-10-3-4-11(7-14)13(10)12(15)6-9/h8-11,14H,3-7H2,1-2H3/t9?,10?,11-/m0/s1
InChIKeyFFCQAYOICCGALJ-ILDUYXDCSA-N
MW211.30 g/mol
LogP1.40
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10560449) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10560449
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)C1CC(=O)N2C(CC[C@H]2CO)C1
InChIInChI=1S/C12H21NO2/c1-8(2)9-5-10-3-4-11(7-14)13(10)12(15)6-9/h8-11,14H,3-7H2,1-2H3/t9?,10?,11-/m0/s1
InChIKeyFFCQAYOICCGALJ-ILDUYXDCSA-N
XLogP1.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
8a-(Hydroxymethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 101425579
(8R,8aS)-8-(hydroxymethyl)-7,7-dimethyl-1,2,5,6,8,8a-hexahydroindolizin-3-one
CID 130963611
(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134853765
(3R,8S,8aS)-3-ethyl-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134969996
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
(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58289586
(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58289646
2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid
CID 58442963
7-(hydroxymethyl)-3,6-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59739744
(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961744
(1R,2S)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961753

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10560449) is (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)C1CC(=O)N2C(CC[C@H]2CO)C1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is FFCQAYOICCGALJ-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(2)9-5-10-3-4-11(7-14)13(10)12(15)6-9/h8-11,14H,3-7H2,1-2H3/t9?,10?,11-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 211.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10560449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).