3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C18H23N5O3 — CID 122086440

IUPAC3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H23N5O3/c1-12(2)23-11-19-21-15(23)13-6-4-5-7-14(13)20-17(26)22-9-8-18(3,10-22)16(24)25/h4-7,11-12H,8-10H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyIAHRAFYWXMVHES-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.85
Rot. Bonds4

About 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122086440) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122086440
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H23N5O3/c1-12(2)23-11-19-21-15(23)13-6-4-5-7-14(13)20-17(26)22-9-8-18(3,10-22)16(24)25/h4-7,11-12H,8-10H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyIAHRAFYWXMVHES-UHFFFAOYSA-N
XLogP2.85
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075136
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079995
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079908
1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085016
1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087350
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63146576
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094681

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122086440) is 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)n1cnnc1-c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IAHRAFYWXMVHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12(2)23-11-19-21-15(23)13-6-4-5-7-14(13)20-17(26)22-9-8-18(3,10-22)16(24)25/h4-7,11-12H,8-10H2,1-3H3,(H,20,26)(H,24,25).
What are the key properties of 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122086440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).