tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H27ClN2O5S — CID 146198411

IUPACtert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CC(/C=C/S(=O)(=O)c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C21H27ClN2O5S/c1-21(2,3)29-20(26)23-10-8-16(14-23)19(25)24-12-15(13-24)9-11-30(27,28)18-6-4-17(22)5-7-18/h4-7,9,11,15-16H,8,10,12-14H2,1-3H3/b11-9+
InChIKeyATAWFTRVBXZTCX-PKNBQFBNSA-N
MW454.98 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 146198411) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID146198411
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Nametert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CC(/C=C/S(=O)(=O)c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C21H27ClN2O5S/c1-21(2,3)29-20(26)23-10-8-16(14-23)19(25)24-12-15(13-24)9-11-30(27,28)18-6-4-17(22)5-7-18/h4-7,9,11,15-16H,8,10,12-14H2,1-3H3/b11-9+
InChIKeyATAWFTRVBXZTCX-PKNBQFBNSA-N
XLogP3.34
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
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tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
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tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 146198411) is tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CC(/C=C/S(=O)(=O)c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ATAWFTRVBXZTCX-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-21(2,3)29-20(26)23-10-8-16(14-23)19(25)24-12-15(13-24)9-11-30(27,28)18-6-4-17(22)5-7-18/h4-7,9,11,15-16H,8,10,12-14H2,1-3H3/b11-9+.
What are the key properties of tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 454.98 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146198411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).