4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C17H19N5O5 — CID 122020806

IUPAC4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1cn(C2CCN(C(=O)NCc3ccc(C(=O)O)cc3)C2)nn1
InChIInChI=1S/C17H19N5O5/c1-27-16(25)14-10-22(20-19-14)13-6-7-21(9-13)17(26)18-8-11-2-4-12(5-3-11)15(23)24/h2-5,10,13H,6-9H2,1H3,(H,18,26)(H,23,24)
InChIKeyUDDSXEQHVHTNGC-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.92
Rot. Bonds5

About 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020806) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020806
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1cn(C2CCN(C(=O)NCc3ccc(C(=O)O)cc3)C2)nn1
InChIInChI=1S/C17H19N5O5/c1-27-16(25)14-10-22(20-19-14)13-6-7-21(9-13)17(26)18-8-11-2-4-12(5-3-11)15(23)24/h2-5,10,13H,6-9H2,1H3,(H,18,26)(H,23,24)
InChIKeyUDDSXEQHVHTNGC-UHFFFAOYSA-N
XLogP0.92
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[4-(methoxymethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 134161321
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150163
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019519
methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 75456934
methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 75522652
4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020851
1-[1-(cyclopentylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311935
1-[1-(2-methoxyethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312191
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate
CID 75456867

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020806) is 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is COC(=O)c1cn(C2CCN(C(=O)NCc3ccc(C(=O)O)cc3)C2)nn1.
What is the InChIKey of 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is UDDSXEQHVHTNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-27-16(25)14-10-22(20-19-14)13-6-7-21(9-13)17(26)18-8-11-2-4-12(5-3-11)15(23)24/h2-5,10,13H,6-9H2,1H3,(H,18,26)(H,23,24).
What are the key properties of 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).