tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate

C20H27ClN2O6S — CID 77303344

IUPACtert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccccc2Cl)CC1C(=O)N1CCOCC1
InChIInChI=1S/C20H27ClN2O6S/c1-20(2,3)29-19(25)23-13-14(30(26,27)17-7-5-4-6-15(17)21)12-16(23)18(24)22-8-10-28-11-9-22/h4-7,14,16H,8-13H2,1-3H3
InChIKeyPVZHBCZPJJPZNR-UHFFFAOYSA-N
MW458.96 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 77303344) has the molecular formula C20H27ClN2O6S and a molecular weight of 458.96 g/mol. Its IUPAC name is tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
PubChem CID77303344
Molecular FormulaC20H27ClN2O6S
Molecular Weight458.96 g/mol
Exact Mass458.13
IUPAC Nametert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccccc2Cl)CC1C(=O)N1CCOCC1
InChIInChI=1S/C20H27ClN2O6S/c1-20(2,3)29-19(25)23-13-14(30(26,27)17-7-5-4-6-15(17)21)12-16(23)18(24)22-8-10-28-11-9-22/h4-7,14,16H,8-13H2,1-3H3
InChIKeyPVZHBCZPJJPZNR-UHFFFAOYSA-N
XLogP2.35
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate (CID 77303344) is tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccccc2Cl)CC1C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is PVZHBCZPJJPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6S/c1-20(2,3)29-19(25)23-13-14(30(26,27)17-7-5-4-6-15(17)21)12-16(23)18(24)22-8-10-28-11-9-22/h4-7,14,16H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 458.96 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 77303344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).