2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

C14H18N6O3 — CID 118776818

IUPAC2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1ncn(C)c1C(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C14H18N6O3/c1-8-13(19(2)7-15-8)14(23)20-5-9(3-12(21)22)10(6-20)11-4-16-18-17-11/h4,7,9-10H,3,5-6H2,1-2H3,(H,21,22)(H,16,17,18)/t9-,10+/m0/s1
InChIKeyZPPXKCNUHQZJLF-VHSXEESVSA-N
MW318.34 g/mol
LogP0.18
Rot. Bonds4

About 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118776818) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118776818
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1ncn(C)c1C(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C14H18N6O3/c1-8-13(19(2)7-15-8)14(23)20-5-9(3-12(21)22)10(6-20)11-4-16-18-17-11/h4,7,9-10H,3,5-6H2,1-2H3,(H,21,22)(H,16,17,18)/t9-,10+/m0/s1
InChIKeyZPPXKCNUHQZJLF-VHSXEESVSA-N
XLogP0.18
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118776818) is 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is Cc1ncn(C)c1C(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZPPXKCNUHQZJLF-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-8-13(19(2)7-15-8)14(23)20-5-9(3-12(21)22)10(6-20)11-4-16-18-17-11/h4,7,9-10H,3,5-6H2,1-2H3,(H,21,22)(H,16,17,18)/t9-,10+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 318.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,5-dimethylimidazole-4-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118776818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).