(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C15H16N4O3 — CID 125133768

IUPAC(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C15H16N4O3/c1-15(14(21)22)7-8-18(10-15)13(20)12-9-16-19(17-12)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyKGYULWNTFUFXDF-HNNXBMFYSA-N
MW300.32 g/mol
LogP1.20
Rot. Bonds3

About (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 125133768) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID125133768
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C15H16N4O3/c1-15(14(21)22)7-8-18(10-15)13(20)12-9-16-19(17-12)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyKGYULWNTFUFXDF-HNNXBMFYSA-N
XLogP1.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 125133768) is (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccccc3)n2)C1.
What is the InChIKey of (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KGYULWNTFUFXDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-15(14(21)22)7-8-18(10-15)13(20)12-9-16-19(17-12)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125133768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).