tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione

C28H31Cl2F2N5O7S — CID 157216893

IUPACtert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(C)(C)O)c(Cl)cc(-c4nccs4)c3o1)C2.O=C1CCC(=O)N1Cl
InChIInChI=1S/C24H27ClF2N4O5S.C4H4ClNO2/c1-22(2,3)36-21(32)31-12-8-13(31)11-30(10-12)20-29-16-17(34-20)14(19-28-6-7-37-19)9-15(25)18(16)35-24(26,27)23(4,5)33;5-6-3(7)1-2-4(6)8/h6-7,9,12-13,33H,8,10-11H2,1-5H3;1-2H2
InChIKeyASNICOUDXIDROV-UHFFFAOYSA-N
MW690.55 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione

tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione (PubChem CID 157216893) has the molecular formula C28H31Cl2F2N5O7S and a molecular weight of 690.55 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione
PubChem CID157216893
Molecular FormulaC28H31Cl2F2N5O7S
Molecular Weight690.55 g/mol
Exact Mass689.13
IUPAC Nametert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(C)(C)O)c(Cl)cc(-c4nccs4)c3o1)C2.O=C1CCC(=O)N1Cl
InChIInChI=1S/C24H27ClF2N4O5S.C4H4ClNO2/c1-22(2,3)36-21(32)31-12-8-13(31)11-30(10-12)20-29-16-17(34-20)14(19-28-6-7-37-19)9-15(25)18(16)35-24(26,27)23(4,5)33;5-6-3(7)1-2-4(6)8/h6-7,9,12-13,33H,8,10-11H2,1-5H3;1-2H2
InChIKeyASNICOUDXIDROV-UHFFFAOYSA-N
XLogP5.83
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396544
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395714
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396269
tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395840
tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396625
tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396029
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396351
tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396542
tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395839
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfonyloxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395884
tert-butyl 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395814
tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione?
The IUPAC name of tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione (CID 157216893) is tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione.
What is the SMILES notation for tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione?
The canonical SMILES for tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(C)(C)O)c(Cl)cc(-c4nccs4)c3o1)C2.O=C1CCC(=O)N1Cl.
What is the InChIKey of tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione?
The InChIKey is ASNICOUDXIDROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N4O5S.C4H4ClNO2/c1-22(2,3)36-21(32)31-12-8-13(31)11-30(10-12)20-29-16-17(34-20)14(19-28-6-7-37-19)9-15(25)18(16)35-24(26,27)23(4,5)33;5-6-3(7)1-2-4(6)8/h6-7,9,12-13,33H,8,10-11H2,1-5H3;1-2H2.
What are the key properties of tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione?
tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione has a molecular weight of 690.55 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;1-chloropyrrolidine-2,5-dione is sourced from PubChem (CID 157216893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).