tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate

C30H31BrF2N2O3S — CID 166345706

IUPACtert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCSc1cccc(C(NC(=O)CC2(c3ccc(Br)cc3)CN(C(=O)OC(C)(C)C)C2)c2cc(F)ccc2F)c1
InChIInChI=1S/C30H31BrF2N2O3S/c1-29(2,3)38-28(37)35-17-30(18-35,20-8-10-21(31)11-9-20)16-26(36)34-27(19-6-5-7-23(14-19)39-4)24-15-22(32)12-13-25(24)33/h5-15,27H,16-18H2,1-4H3,(H,34,36)
InChIKeyCMESSWRSVVESPD-UHFFFAOYSA-N
MW617.56 g/mol
LogP7.23
Rot. Bonds7

About tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 166345706) has the molecular formula C30H31BrF2N2O3S and a molecular weight of 617.56 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate
PubChem CID166345706
Molecular FormulaC30H31BrF2N2O3S
Molecular Weight617.56 g/mol
Exact Mass616.12
IUPAC Nametert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCSc1cccc(C(NC(=O)CC2(c3ccc(Br)cc3)CN(C(=O)OC(C)(C)C)C2)c2cc(F)ccc2F)c1
InChIInChI=1S/C30H31BrF2N2O3S/c1-29(2,3)38-28(37)35-17-30(18-35,20-8-10-21(31)11-9-20)16-26(36)34-27(19-6-5-7-23(14-19)39-4)24-15-22(32)12-13-25(24)33/h5-15,27H,16-18H2,1-4H3,(H,34,36)
InChIKeyCMESSWRSVVESPD-UHFFFAOYSA-N
XLogP7.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.56
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 166354422
N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide
CID 99776261
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608452
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 162422874
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate (CID 166345706) is tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate is CSc1cccc(C(NC(=O)CC2(c3ccc(Br)cc3)CN(C(=O)OC(C)(C)C)C2)c2cc(F)ccc2F)c1.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is CMESSWRSVVESPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrF2N2O3S/c1-29(2,3)38-28(37)35-17-30(18-35,20-8-10-21(31)11-9-20)16-26(36)34-27(19-6-5-7-23(14-19)39-4)24-15-22(32)12-13-25(24)33/h5-15,27H,16-18H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 617.56 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 166345706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).