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

C13H19N7O2 — CID 118776372

IUPAC2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCCn1ncnc1CN1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C13H19N7O2/c1-2-20-12(14-8-16-20)7-19-5-9(3-13(21)22)10(6-19)11-4-15-18-17-11/h4,8-10H,2-3,5-7H2,1H3,(H,21,22)(H,15,17,18)/t9-,10+/m0/s1
InChIKeyIPXCXYHOVKEUBZ-VHSXEESVSA-N
MW305.34 g/mol
LogP0.11
Rot. Bonds6

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

2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118776372) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118776372
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCCn1ncnc1CN1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C13H19N7O2/c1-2-20-12(14-8-16-20)7-19-5-9(3-13(21)22)10(6-19)11-4-15-18-17-11/h4,8-10H,2-3,5-7H2,1H3,(H,21,22)(H,15,17,18)/t9-,10+/m0/s1
InChIKeyIPXCXYHOVKEUBZ-VHSXEESVSA-N
XLogP0.11
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118776372) is 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is CCn1ncnc1CN1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1.
What is the InChIKey of 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is IPXCXYHOVKEUBZ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H19N7O2/c1-2-20-12(14-8-16-20)7-19-5-9(3-13(21)22)10(6-19)11-4-15-18-17-11/h4,8-10H,2-3,5-7H2,1H3,(H,21,22)(H,15,17,18)/t9-,10+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 305.34 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118776372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).