tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate

C22H26ClNO5S — CID 66877481

IUPACtert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(S(=O)(=O)c2cccc(Cl)c2)ccc1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26ClNO5S/c1-22(2,3)29-21(25)24-11-10-15(14-24)19-9-8-18(13-20(19)28-4)30(26,27)17-7-5-6-16(23)12-17/h5-9,12-13,15H,10-11,14H2,1-4H3
InChIKeyXWVTVNOJTJESMI-UHFFFAOYSA-N
MW451.97 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate (PubChem CID 66877481) has the molecular formula C22H26ClNO5S and a molecular weight of 451.97 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
PubChem CID66877481
Molecular FormulaC22H26ClNO5S
Molecular Weight451.97 g/mol
Exact Mass451.12
IUPAC Nametert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(S(=O)(=O)c2cccc(Cl)c2)ccc1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26ClNO5S/c1-22(2,3)29-21(25)24-11-10-15(14-24)19-9-8-18(13-20(19)28-4)30(26,27)17-7-5-6-16(23)12-17/h5-9,12-13,15H,10-11,14H2,1-4H3
InChIKeyXWVTVNOJTJESMI-UHFFFAOYSA-N
XLogP4.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 59428429
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-[4-(2-cyanophenyl)sulfinyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 66877134
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate
CID 175975278
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate (CID 66877481) is tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate is COc1cc(S(=O)(=O)c2cccc(Cl)c2)ccc1C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
The InChIKey is XWVTVNOJTJESMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5S/c1-22(2,3)29-21(25)24-11-10-15(14-24)19-9-8-18(13-20(19)28-4)30(26,27)17-7-5-6-16(23)12-17/h5-9,12-13,15H,10-11,14H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate has a molecular weight of 451.97 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66877481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).