1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid

C16H22N2O2 — CID 47003062

IUPAC1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c19-16(20)15-7-4-9-18(15)14-8-10-17(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,19,20)
InChIKeyIDAQYNSGHCHAIJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.81
Rot. Bonds4

About 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid

1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 47003062) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID47003062
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c19-16(20)15-7-4-9-18(15)14-8-10-17(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,19,20)
InChIKeyIDAQYNSGHCHAIJ-UHFFFAOYSA-N
XLogP1.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid (CID 47003062) is 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is IDAQYNSGHCHAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(20)15-7-4-9-18(15)14-8-10-17(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,19,20).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid?
1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 47003062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).