(3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

C10H16N2O3 — CID 59574032

IUPAC(3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCN[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C10H16N2O3/c1-11-7-4-2-6-3-5-8(10(14)15)12(6)9(7)13/h6-8,11H,2-5H2,1H3,(H,14,15)/t6-,7-,8-/m0/s1
InChIKeyLKUVTVYSZHUMRL-FXQIFTODSA-N
MW212.25 g/mol
LogP-0.19
Rot. Bonds2

About (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

(3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 59574032) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID59574032
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCN[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C10H16N2O3/c1-11-7-4-2-6-3-5-8(10(14)15)12(6)9(7)13/h6-8,11H,2-5H2,1H3,(H,14,15)/t6-,7-,8-/m0/s1
InChIKeyLKUVTVYSZHUMRL-FXQIFTODSA-N
XLogP-0.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 59574032) is (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is CN[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is LKUVTVYSZHUMRL-FXQIFTODSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-11-7-4-2-6-3-5-8(10(14)15)12(6)9(7)13/h6-8,11H,2-5H2,1H3,(H,14,15)/t6-,7-,8-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-(methylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 59574032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).