2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid

C8H11NO2 — CID 54086813

IUPAC2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(O)C1CCN2CC=CC12
InChIInChI=1S/C8H11NO2/c10-8(11)6-3-5-9-4-1-2-7(6)9/h1-2,6-7H,3-5H2,(H,10,11)
InChIKeyMRBQOALREWUCMS-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.33
Rot. Bonds1

About 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid

2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 54086813) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID54086813
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(O)C1CCN2CC=CC12
InChIInChI=1S/C8H11NO2/c10-8(11)6-3-5-9-4-1-2-7(6)9/h1-2,6-7H,3-5H2,(H,10,11)
InChIKeyMRBQOALREWUCMS-UHFFFAOYSA-N
XLogP0.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid (CID 54086813) is 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid is O=C(O)C1CCN2CC=CC12.
What is the InChIKey of 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is MRBQOALREWUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c10-8(11)6-3-5-9-4-1-2-7(6)9/h1-2,6-7H,3-5H2,(H,10,11).
What are the key properties of 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid?
2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,8-tetrahydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 54086813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).