1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H23N5O3 — CID 122017386

IUPAC1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2nc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C14H23N5O3/c1-13(2,3)10-16-9(17-18-10)7-15-12(22)19-6-5-14(4,8-19)11(20)21/h5-8H2,1-4H3,(H,15,22)(H,20,21)(H,16,17,18)
InChIKeyJAFNBAUYQFJULT-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.11
Rot. Bonds3

About 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122017386) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122017386
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2nc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C14H23N5O3/c1-13(2,3)10-16-9(17-18-10)7-15-12(22)19-6-5-14(4,8-19)11(20)21/h5-8H2,1-4H3,(H,15,22)(H,20,21)(H,16,17,18)
InChIKeyJAFNBAUYQFJULT-UHFFFAOYSA-N
XLogP1.11
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122001026
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004654
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114184272
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085
3-methyl-1-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114516429
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
3-methyl-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010777
3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147322

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122017386) is 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2nc(C(C)(C)C)n[nH]2)C1.
What is the InChIKey of 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JAFNBAUYQFJULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-13(2,3)10-16-9(17-18-10)7-15-12(22)19-6-5-14(4,8-19)11(20)21/h5-8H2,1-4H3,(H,15,22)(H,20,21)(H,16,17,18).
What are the key properties of 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122017386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).