1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate

C25H41N3O4 — CID 121340192

IUPAC1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate
SMILESCOC(=O)CC[C@@H](CC(=O)OC(C)(C)C)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C25H41N3O4/c1-24(2,3)15-16-12-18(13-16)22-23(17-8-9-17)28(27-26-22)19(10-11-20(29)31-7)14-21(30)32-25(4,5)6/h16-19H,8-15H2,1-7H3/t16?,18?,19-/m0/s1
InChIKeyUPICKBPCWFOFSM-KVZIAJEVSA-N
MW447.62 g/mol
LogP5.31
Rot. Bonds9

About 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate

1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate (PubChem CID 121340192) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate
PubChem CID121340192
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate
SMILESCOC(=O)CC[C@@H](CC(=O)OC(C)(C)C)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C25H41N3O4/c1-24(2,3)15-16-12-18(13-16)22-23(17-8-9-17)28(27-26-22)19(10-11-20(29)31-7)14-21(30)32-25(4,5)6/h16-19H,8-15H2,1-7H3/t16?,18?,19-/m0/s1
InChIKeyUPICKBPCWFOFSM-KVZIAJEVSA-N
XLogP5.31
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate (CID 121340192) is 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate is COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate?
The InChIKey is UPICKBPCWFOFSM-KVZIAJEVSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-24(2,3)15-16-12-18(13-16)22-23(17-8-9-17)28(27-26-22)19(10-11-20(29)31-7)14-21(30)32-25(4,5)6/h16-19H,8-15H2,1-7H3/t16?,18?,19-/m0/s1.
What are the key properties of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate?
1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate has a molecular weight of 447.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate is sourced from PubChem (CID 121340192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).