1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid

C13H22N2O2 — CID 82857025

IUPAC1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C2CCN3CCCC23)CC1C(=O)O
InChIInChI=1S/C13H22N2O2/c1-9-7-15(8-10(9)13(16)17)12-4-6-14-5-2-3-11(12)14/h9-12H,2-8H2,1H3,(H,16,17)
InChIKeyKYGNAYAANXXBBH-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.88
Rot. Bonds2

About 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid

1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 82857025) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID82857025
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C2CCN3CCCC23)CC1C(=O)O
InChIInChI=1S/C13H22N2O2/c1-9-7-15(8-10(9)13(16)17)12-4-6-14-5-2-3-11(12)14/h9-12H,2-8H2,1H3,(H,16,17)
InChIKeyKYGNAYAANXXBBH-UHFFFAOYSA-N
XLogP0.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 82857025) is 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C2CCN3CCCC23)CC1C(=O)O.
What is the InChIKey of 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KYGNAYAANXXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9-7-15(8-10(9)13(16)17)12-4-6-14-5-2-3-11(12)14/h9-12H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82857025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).