(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid

C8H11NO3 — CID 45082702

IUPAC(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2CCC(=O)N21
InChIInChI=1S/C8H11NO3/c10-7-4-2-5-1-3-6(8(11)12)9(5)7/h5-6H,1-4H2,(H,11,12)/t5-,6-/m0/s1
InChIKeyGNNNBNCCYFYIKZ-WDSKDSINSA-N
MW169.18 g/mol
LogP0.22
Rot. Bonds1

About (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid

(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid (PubChem CID 45082702) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid
PubChem CID45082702
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2CCC(=O)N21
InChIInChI=1S/C8H11NO3/c10-7-4-2-5-1-3-6(8(11)12)9(5)7/h5-6H,1-4H2,(H,11,12)/t5-,6-/m0/s1
InChIKeyGNNNBNCCYFYIKZ-WDSKDSINSA-N
XLogP0.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid?
The IUPAC name of (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid (CID 45082702) is (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid.
What is the SMILES notation for (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid?
The canonical SMILES for (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid is O=C(O)[C@@H]1CC[C@H]2CCC(=O)N21.
What is the InChIKey of (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid?
The InChIKey is GNNNBNCCYFYIKZ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-4-2-5-1-3-6(8(11)12)9(5)7/h5-6H,1-4H2,(H,11,12)/t5-,6-/m0/s1.
What are the key properties of (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid?
(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid is sourced from PubChem (CID 45082702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).