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

C40H46F2N2O4 — CID 68558736

IUPACtert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C40H46F2N2O4/c1-39(2,3)48-38(45)44-36(28-47-40(44,4)5)37(46-27-31-19-13-8-14-20-31)35(23-32-21-33(41)24-34(42)22-32)43(25-29-15-9-6-10-16-29)26-30-17-11-7-12-18-30/h6-22,24,35-37H,23,25-28H2,1-5H3/t35-,36?,37+/m0/s1
InChIKeyCJAVCFSZTIWDRL-BNZDNGSHSA-N
MW656.81 g/mol
LogP8.54
Rot. Bonds12

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

tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68558736) has the molecular formula C40H46F2N2O4 and a molecular weight of 656.81 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68558736
Molecular FormulaC40H46F2N2O4
Molecular Weight656.81 g/mol
Exact Mass656.34
IUPAC Nametert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C40H46F2N2O4/c1-39(2,3)48-38(45)44-36(28-47-40(44,4)5)37(46-27-31-19-13-8-14-20-31)35(23-32-21-33(41)24-34(42)22-32)43(25-29-15-9-6-10-16-29)26-30-17-11-7-12-18-30/h6-22,24,35-37H,23,25-28H2,1-5H3/t35-,36?,37+/m0/s1
InChIKeyCJAVCFSZTIWDRL-BNZDNGSHSA-N
XLogP8.54
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68558736) is tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CJAVCFSZTIWDRL-BNZDNGSHSA-N. The full InChI is InChI=1S/C40H46F2N2O4/c1-39(2,3)48-38(45)44-36(28-47-40(44,4)5)37(46-27-31-19-13-8-14-20-31)35(23-32-21-33(41)24-34(42)22-32)43(25-29-15-9-6-10-16-29)26-30-17-11-7-12-18-30/h6-22,24,35-37H,23,25-28H2,1-5H3/t35-,36?,37+/m0/s1.
What are the key properties of tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 656.81 g/mol, XLogP of 8.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68558736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).