tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

C23H28ClN3O7S — CID 75246262

IUPACtert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(OC3COC3)cc2Cl)CC1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H28ClN3O7S/c1-22(2,3)34-21(29)27-10-16(9-18(27)20(28)26-23(13-25)6-7-23)35(30,31)19-5-4-14(8-17(19)24)33-15-11-32-12-15/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,26,28)
InChIKeyLEGASKOLWHWBCE-UHFFFAOYSA-N
MW526.01 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 75246262) has the molecular formula C23H28ClN3O7S and a molecular weight of 526.01 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID75246262
Molecular FormulaC23H28ClN3O7S
Molecular Weight526.01 g/mol
Exact Mass525.13
IUPAC Nametert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(OC3COC3)cc2Cl)CC1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H28ClN3O7S/c1-22(2,3)34-21(29)27-10-16(9-18(27)20(28)26-23(13-25)6-7-23)35(30,31)19-5-4-14(8-17(19)24)33-15-11-32-12-15/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,26,28)
InChIKeyLEGASKOLWHWBCE-UHFFFAOYSA-N
XLogP2.44
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]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 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 75246262) is tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(OC3COC3)cc2Cl)CC1C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LEGASKOLWHWBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O7S/c1-22(2,3)34-21(29)27-10-16(9-18(27)20(28)26-23(13-25)6-7-23)35(30,31)19-5-4-14(8-17(19)24)33-15-11-32-12-15/h4-5,8,15-16,18H,6-7,9-12H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 526.01 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 75246262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).