4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H19N5O4 — CID 64530789

IUPAC4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCCCc2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O4/c1-21-8-5-9(11(18)19)17(6-8)12(20)13-4-2-3-10-14-7-15-16-10/h7-9H,2-6H2,1H3,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyXUCRDTZSOSZJIX-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.38
Rot. Bonds6

About 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64530789) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64530789
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCCCc2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O4/c1-21-8-5-9(11(18)19)17(6-8)12(20)13-4-2-3-10-14-7-15-16-10/h7-9H,2-6H2,1H3,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyXUCRDTZSOSZJIX-UHFFFAOYSA-N
XLogP-0.38
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64532357
4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64524703
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
CID 64561967
5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
CID 107438867
1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 65231065
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64532171
4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61189499
1-[2-(carbamoylamino)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 83113219
1-[3-(methanesulfonamido)propylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 106340335
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-2-yl]acetic acid
CID 64532182
1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61192553
1-[2-[ethyl(methyl)amino]ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 55097642

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 64530789) is 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NCCCc2ncn[nH]2)C1.
What is the InChIKey of 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XUCRDTZSOSZJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-21-8-5-9(11(18)19)17(6-8)12(20)13-4-2-3-10-14-7-15-16-10/h7-9H,2-6H2,1H3,(H,13,20)(H,18,19)(H,14,15,16).
What are the key properties of 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64530789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).