2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid

C13H17N5O2 — CID 106977510

IUPAC2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C13H17N5O2/c1-2-4-13(12(19)20)5-3-6-18(13)11-9-10(15-7-14-9)16-8-17-11/h7-8H,2-6H2,1H3,(H,19,20)(H,14,15,16,17)
InChIKeySRKRNOPKRKKQSH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.58
Rot. Bonds4

About 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid

2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid (PubChem CID 106977510) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid
PubChem CID106977510
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C13H17N5O2/c1-2-4-13(12(19)20)5-3-6-18(13)11-9-10(15-7-14-9)16-8-17-11/h7-8H,2-6H2,1H3,(H,19,20)(H,14,15,16,17)
InChIKeySRKRNOPKRKKQSH-UHFFFAOYSA-N
XLogP1.58
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid (CID 106977510) is 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1c1ncnc2nc[nH]c12.
What is the InChIKey of 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is SRKRNOPKRKKQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-4-13(12(19)20)5-3-6-18(13)11-9-10(15-7-14-9)16-8-17-11/h7-8H,2-6H2,1H3,(H,19,20)(H,14,15,16,17).
What are the key properties of 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid?
2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).