(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C11H17N5O4 — CID 80689637

IUPAC(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCn1cnc(CCNC(=O)N2CC(O)C[C@H]2C(=O)O)n1
InChIInChI=1S/C11H17N5O4/c1-15-6-13-9(14-15)2-3-12-11(20)16-5-7(17)4-8(16)10(18)19/h6-8,17H,2-5H2,1H3,(H,12,20)(H,18,19)/t7?,8-/m0/s1
InChIKeyYRTSRVZCAXICEC-MQWKRIRWSA-N
MW283.29 g/mol
LogP-1.41
Rot. Bonds4

About (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 80689637) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID80689637
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCn1cnc(CCNC(=O)N2CC(O)C[C@H]2C(=O)O)n1
InChIInChI=1S/C11H17N5O4/c1-15-6-13-9(14-15)2-3-12-11(20)16-5-7(17)4-8(16)10(18)19/h6-8,17H,2-5H2,1H3,(H,12,20)(H,18,19)/t7?,8-/m0/s1
InChIKeyYRTSRVZCAXICEC-MQWKRIRWSA-N
XLogP-1.41
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 80689637) is (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is Cn1cnc(CCNC(=O)N2CC(O)C[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YRTSRVZCAXICEC-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-15-6-13-9(14-15)2-3-12-11(20)16-5-7(17)4-8(16)10(18)19/h6-8,17H,2-5H2,1H3,(H,12,20)(H,18,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of -1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80689637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).