1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

C23H29BrFNO4S — CID 145183939

IUPAC1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.CCc1cccc(Br)c1
InChIInChI=1S/C15H20FNO4S.C8H9Br/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12;1-2-7-4-3-5-8(9)6-7/h4-7,13H,8-10H2,1-3H3;3-6H,2H2,1H3
InChIKeyLZGDSIDMNPVFIL-UHFFFAOYSA-N
MW514.46 g/mol
LogP5.62
Rot. Bonds3

About 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 145183939) has the molecular formula C23H29BrFNO4S and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID145183939
Molecular FormulaC23H29BrFNO4S
Molecular Weight514.46 g/mol
Exact Mass513.10
IUPAC Name1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.CCc1cccc(Br)c1
InChIInChI=1S/C15H20FNO4S.C8H9Br/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12;1-2-7-4-3-5-8(9)6-7/h4-7,13H,8-10H2,1-3H3;3-6H,2H2,1H3
InChIKeyLZGDSIDMNPVFIL-UHFFFAOYSA-N
XLogP5.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
CID 53425159
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 145183939) is 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.CCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is LZGDSIDMNPVFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S.C8H9Br/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12;1-2-7-4-3-5-8(9)6-7/h4-7,13H,8-10H2,1-3H3;3-6H,2H2,1H3.
What are the key properties of 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 514.46 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 145183939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).