tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate

C24H34FN3O4 — CID 75077791

IUPACtert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(F)cc2)CC1C(=O)N1CCCN(C2CC2)CC1
InChIInChI=1S/C24H34FN3O4/c1-24(2,3)32-23(30)28-16-20(31-19-9-5-17(25)6-10-19)15-21(28)22(29)27-12-4-11-26(13-14-27)18-7-8-18/h5-6,9-10,18,20-21H,4,7-8,11-16H2,1-3H3
InChIKeyDEPSNXBTOUZXCA-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate

tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate (PubChem CID 75077791) has the molecular formula C24H34FN3O4 and a molecular weight of 447.55 g/mol. Its IUPAC name is tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
PubChem CID75077791
Molecular FormulaC24H34FN3O4
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Nametert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(F)cc2)CC1C(=O)N1CCCN(C2CC2)CC1
InChIInChI=1S/C24H34FN3O4/c1-24(2,3)32-23(30)28-16-20(31-19-9-5-17(25)6-10-19)15-21(28)22(29)27-12-4-11-26(13-14-27)18-7-8-18/h5-6,9-10,18,20-21H,4,7-8,11-16H2,1-3H3
InChIKeyDEPSNXBTOUZXCA-UHFFFAOYSA-N
XLogP3.28
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate 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 tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate (CID 75077791) is tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(F)cc2)CC1C(=O)N1CCCN(C2CC2)CC1.
What is the InChIKey of tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is DEPSNXBTOUZXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O4/c1-24(2,3)32-23(30)28-16-20(31-19-9-5-17(25)6-10-19)15-21(28)22(29)27-12-4-11-26(13-14-27)18-7-8-18/h5-6,9-10,18,20-21H,4,7-8,11-16H2,1-3H3.
What are the key properties of tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 75077791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).