(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C22H36N4O4 — CID 121345606

IUPAC(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CCCc1nnc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)n1C1CC1
InChIInChI=1S/C22H36N4O4/c1-21(2,3)11-7-8-17-23-24-18(26(17)14-9-10-14)15-12-25(13-16(15)19(27)28)20(29)30-22(4,5)6/h14-16H,7-13H2,1-6H3,(H,27,28)/t15-,16-/m0/s1
InChIKeyPQLYCOUTJCURDA-HOTGVXAUSA-N
MW420.55 g/mol
LogP4.02
Rot. Bonds6

About (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 121345606) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID121345606
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CCCc1nnc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)n1C1CC1
InChIInChI=1S/C22H36N4O4/c1-21(2,3)11-7-8-17-23-24-18(26(17)14-9-10-14)15-12-25(13-16(15)19(27)28)20(29)30-22(4,5)6/h14-16H,7-13H2,1-6H3,(H,27,28)/t15-,16-/m0/s1
InChIKeyPQLYCOUTJCURDA-HOTGVXAUSA-N
XLogP4.02
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
CID 90130706
(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid
CID 121340238
ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
CID 121340239
1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate
CID 121340263
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
CID 121345604

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 121345606) is (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)CCCc1nnc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)n1C1CC1.
What is the InChIKey of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PQLYCOUTJCURDA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-21(2,3)11-7-8-17-23-24-18(26(17)14-9-10-14)15-12-25(13-16(15)19(27)28)20(29)30-22(4,5)6/h14-16H,7-13H2,1-6H3,(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 420.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121345606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).