2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid

C13H19N7O2 — CID 118774303

IUPAC2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(CCn3cncn3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C13H19N7O2/c1-18-7-12(16-17-18)11-6-19(5-10(11)4-13(21)22)2-3-20-9-14-8-15-20/h7-11H,2-6H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeySOSXLVKVKHJTFA-WDEREUQCSA-N
MW305.34 g/mol
LogP-0.40
Rot. Bonds6

About 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid (PubChem CID 118774303) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid
PubChem CID118774303
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(CCn3cncn3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C13H19N7O2/c1-18-7-12(16-17-18)11-6-19(5-10(11)4-13(21)22)2-3-20-9-14-8-15-20/h7-11H,2-6H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeySOSXLVKVKHJTFA-WDEREUQCSA-N
XLogP-0.40
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid (CID 118774303) is 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid is Cn1cc([C@@H]2CN(CCn3cncn3)C[C@@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is SOSXLVKVKHJTFA-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19N7O2/c1-18-7-12(16-17-18)11-6-19(5-10(11)4-13(21)22)2-3-20-9-14-8-15-20/h7-11H,2-6H2,1H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 305.34 g/mol, XLogP of -0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118774303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).