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

C9H14N2O3 — CID 58681429

IUPAC(3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESN[C@H]1CCC2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C9H14N2O3/c10-6-3-1-5-2-4-7(9(13)14)11(5)8(6)12/h5-7H,1-4,10H2,(H,13,14)/t5?,6-,7-/m0/s1
InChIKeyOIFVJUITQPXDAC-BYRXKDITSA-N
MW198.22 g/mol
LogP-0.45
Rot. Bonds1

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

(3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 58681429) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID58681429
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESN[C@H]1CCC2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C9H14N2O3/c10-6-3-1-5-2-4-7(9(13)14)11(5)8(6)12/h5-7H,1-4,10H2,(H,13,14)/t5?,6-,7-/m0/s1
InChIKeyOIFVJUITQPXDAC-BYRXKDITSA-N
XLogP-0.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 58681429) is (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is N[C@H]1CCC2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is OIFVJUITQPXDAC-BYRXKDITSA-N. The full InChI is InChI=1S/C9H14N2O3/c10-6-3-1-5-2-4-7(9(13)14)11(5)8(6)12/h5-7H,1-4,10H2,(H,13,14)/t5?,6-,7-/m0/s1.
What are the key properties of (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 58681429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).