tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

C33H48F3N7O5 — CID 175808964

IUPACtert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(C(=O)NN)(C2)C3)C1.CC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1
InChIInChI=1S/C19H25F3N4O2.C14H23N3O3/c1-15(2,3)28-14(27)26-6-11(7-26)16-8-17(9-16,10-16)12-23-13(25-24-12)18(4-5-18)19(20,21)22;1-12(2,3)20-11(19)17-4-9(5-17)13-6-14(7-13,8-13)10(18)16-15/h11H,4-10H2,1-3H3,(H,23,24,25);9H,4-8,15H2,1-3H3,(H,16,18)
InChIKeyXJGFQHZSAKQVHW-UHFFFAOYSA-N
MW679.79 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (PubChem CID 175808964) has the molecular formula C33H48F3N7O5 and a molecular weight of 679.79 g/mol. Its IUPAC name is tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
PubChem CID175808964
Molecular FormulaC33H48F3N7O5
Molecular Weight679.79 g/mol
Exact Mass679.37
IUPAC Nametert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(C(=O)NN)(C2)C3)C1.CC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1
InChIInChI=1S/C19H25F3N4O2.C14H23N3O3/c1-15(2,3)28-14(27)26-6-11(7-26)16-8-17(9-16,10-16)12-23-13(25-24-12)18(4-5-18)19(20,21)22;1-12(2,3)20-11(19)17-4-9(5-17)13-6-14(7-13,8-13)10(18)16-15/h11H,4-10H2,1-3H3,(H,23,24,25);9H,4-8,15H2,1-3H3,(H,16,18)
InChIKeyXJGFQHZSAKQVHW-UHFFFAOYSA-N
XLogP4.70
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.79
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565716
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
CID 175981564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (CID 175808964) is tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C23CC(C(=O)NN)(C2)C3)C1.CC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1.
What is the InChIKey of tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The InChIKey is XJGFQHZSAKQVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2.C14H23N3O3/c1-15(2,3)28-14(27)26-6-11(7-26)16-8-17(9-16,10-16)12-23-13(25-24-12)18(4-5-18)19(20,21)22;1-12(2,3)20-11(19)17-4-9(5-17)13-6-14(7-13,8-13)10(18)16-15/h11H,4-10H2,1-3H3,(H,23,24,25);9H,4-8,15H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate has a molecular weight of 679.79 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is sourced from PubChem (CID 175808964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).