(3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide

C12H22N2O2 — CID 170357050

IUPAC(3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide
SMILESCN(C)C(=O)C1CCN2C(CC[C@H]2CO)C1
InChIInChI=1S/C12H22N2O2/c1-13(2)12(16)9-5-6-14-10(7-9)3-4-11(14)8-15/h9-11,15H,3-8H2,1-2H3/t9?,10?,11-/m0/s1
InChIKeyPUFCXHOJONWAJZ-ILDUYXDCSA-N
MW226.32 g/mol
LogP0.31
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide

(3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide (PubChem CID 170357050) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide
PubChem CID170357050
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide
SMILESCN(C)C(=O)C1CCN2C(CC[C@H]2CO)C1
InChIInChI=1S/C12H22N2O2/c1-13(2)12(16)9-5-6-14-10(7-9)3-4-11(14)8-15/h9-11,15H,3-8H2,1-2H3/t9?,10?,11-/m0/s1
InChIKeyPUFCXHOJONWAJZ-ILDUYXDCSA-N
XLogP0.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide?
The IUPAC name of (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide (CID 170357050) is (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide?
The canonical SMILES for (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide is CN(C)C(=O)C1CCN2C(CC[C@H]2CO)C1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide?
The InChIKey is PUFCXHOJONWAJZ-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-13(2)12(16)9-5-6-14-10(7-9)3-4-11(14)8-15/h9-11,15H,3-8H2,1-2H3/t9?,10?,11-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide?
(3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide has a molecular weight of 226.32 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide is sourced from PubChem (CID 170357050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).