tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C33H40F2N2O4 — CID 68561796

IUPACtert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C33H40F2N2O4/c1-32(2,3)41-31(39)37-29(22-40-33(37,4)5)30(38)28(18-25-16-26(34)19-27(35)17-25)36(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24/h6-17,19,28-30,38H,18,20-22H2,1-5H3/t28-,29+,30-/m0/s1
InChIKeyQQLSGQIYNXOSAU-JBOQNHBVSA-N
MW566.69 g/mol
LogP6.31
Rot. Bonds9

About tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68561796) has the molecular formula C33H40F2N2O4 and a molecular weight of 566.69 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68561796
Molecular FormulaC33H40F2N2O4
Molecular Weight566.69 g/mol
Exact Mass566.30
IUPAC Nametert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C33H40F2N2O4/c1-32(2,3)41-31(39)37-29(22-40-33(37,4)5)30(38)28(18-25-16-26(34)19-27(35)17-25)36(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24/h6-17,19,28-30,38H,18,20-22H2,1-5H3/t28-,29+,30-/m0/s1
InChIKeyQQLSGQIYNXOSAU-JBOQNHBVSA-N
XLogP6.31
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68561796) is tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QQLSGQIYNXOSAU-JBOQNHBVSA-N. The full InChI is InChI=1S/C33H40F2N2O4/c1-32(2,3)41-31(39)37-29(22-40-33(37,4)5)30(38)28(18-25-16-26(34)19-27(35)17-25)36(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24/h6-17,19,28-30,38H,18,20-22H2,1-5H3/t28-,29+,30-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 566.69 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68561796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).