5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid

C15H16N4O4 — CID 125453058

IUPAC5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c([C@H]2CCCN2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16N4O4/c20-14(21)13-16-12(17-18-13)11-7-4-8-19(11)15(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,20,21)(H,16,17,18)/t11-/m1/s1
InChIKeyJTRAQBBTTVFCBI-LLVKDONJSA-N
MW316.32 g/mol
LogP1.98
Rot. Bonds4

About 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid

5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 125453058) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID125453058
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c([C@H]2CCCN2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16N4O4/c20-14(21)13-16-12(17-18-13)11-7-4-8-19(11)15(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,20,21)(H,16,17,18)/t11-/m1/s1
InChIKeyJTRAQBBTTVFCBI-LLVKDONJSA-N
XLogP1.98
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 137105609
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
benzyl (2S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 57196602
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542696
benzyl (2S)-2-(8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58056741

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid (CID 125453058) is 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c([C@H]2CCCN2C(=O)OCc2ccccc2)n1.
What is the InChIKey of 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JTRAQBBTTVFCBI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-14(21)13-16-12(17-18-13)11-7-4-8-19(11)15(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,20,21)(H,16,17,18)/t11-/m1/s1.
What are the key properties of 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 125453058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).