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

C13H16N6O3 — CID 118783329

IUPAC2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1ccnc1C(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C13H16N6O3/c1-18-3-2-14-12(18)13(22)19-6-8(4-11(20)21)9(7-19)10-5-15-17-16-10/h2-3,5,8-9H,4,6-7H2,1H3,(H,20,21)(H,15,16,17)/t8-,9+/m0/s1
InChIKeyBMLLXPOCEAEDTM-DTWKUNHWSA-N
MW304.31 g/mol
LogP-0.13
Rot. Bonds4

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

2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118783329) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118783329
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1ccnc1C(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C13H16N6O3/c1-18-3-2-14-12(18)13(22)19-6-8(4-11(20)21)9(7-19)10-5-15-17-16-10/h2-3,5,8-9H,4,6-7H2,1H3,(H,20,21)(H,15,16,17)/t8-,9+/m0/s1
InChIKeyBMLLXPOCEAEDTM-DTWKUNHWSA-N
XLogP-0.13
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

{cis-4-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}acetic acid
CID 133547146
[cis-1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(1-methyl-1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118762087
[cis-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118762543
[cis-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118763732
2-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118764884
[cis-1-[3-(1H-imidazol-1-yl)propyl]-4-(1-methyl-1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118766309
[cis-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(1-methyl-1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118774114
{cis-4-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl}acetic acid
CID 118774303
2-[(3R,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118775971
[cis-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyl-1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118776265
[cis-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118776372
[cis-1-[(1,4-dimethyl-1H-imidazol-5-yl)carbonyl]-4-(1H-1,2,3-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118776818

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118783329) is 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is Cn1ccnc1C(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is BMLLXPOCEAEDTM-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-18-3-2-14-12(18)13(22)19-6-8(4-11(20)21)9(7-19)10-5-15-17-16-10/h2-3,5,8-9H,4,6-7H2,1H3,(H,20,21)(H,15,16,17)/t8-,9+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 304.31 g/mol, XLogP of -0.13, 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-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118783329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).