3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

C9H14N6O3 — CID 55166733

IUPAC3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2nn[nH]n2)C1
InChIInChI=1S/C9H14N6O3/c1-9(7(16)17)2-3-15(5-9)8(18)10-4-6-11-13-14-12-6/h2-5H2,1H3,(H,10,18)(H,16,17)(H,11,12,13,14)
InChIKeyNJWGQIRFCZENSN-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.79
Rot. Bonds3

About 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55166733) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID55166733
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2nn[nH]n2)C1
InChIInChI=1S/C9H14N6O3/c1-9(7(16)17)2-3-15(5-9)8(18)10-4-6-11-13-14-12-6/h2-5H2,1H3,(H,10,18)(H,16,17)(H,11,12,13,14)
InChIKeyNJWGQIRFCZENSN-UHFFFAOYSA-N
XLogP-0.79
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 55166733) is 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2nn[nH]n2)C1.
What is the InChIKey of 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NJWGQIRFCZENSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O3/c1-9(7(16)17)2-3-15(5-9)8(18)10-4-6-11-13-14-12-6/h2-5H2,1H3,(H,10,18)(H,16,17)(H,11,12,13,14).
What are the key properties of 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of -0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).