tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H21F2NO3 — CID 142559029

IUPACtert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(F)c(F)c2)COC1(C)C
InChIInChI=1S/C16H21F2NO3/c1-15(2,3)22-14(20)19-13(9-21-16(19,4)5)10-6-7-11(17)12(18)8-10/h6-8,13H,9H2,1-5H3
InChIKeyRPXUHALVLQCPGV-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 142559029) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID142559029
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(F)c(F)c2)COC1(C)C
InChIInChI=1S/C16H21F2NO3/c1-15(2,3)22-14(20)19-13(9-21-16(19,4)5)10-6-7-11(17)12(18)8-10/h6-8,13H,9H2,1-5H3
InChIKeyRPXUHALVLQCPGV-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 142559029) is tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(F)c(F)c2)COC1(C)C.
What is the InChIKey of tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RPXUHALVLQCPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-15(2,3)22-14(20)19-13(9-21-16(19,4)5)10-6-7-11(17)12(18)8-10/h6-8,13H,9H2,1-5H3.
What are the key properties of tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 142559029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).