tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate

C34H46F2N2O5 — CID 68814974

IUPACtert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](Oc3cccc(CCC(C)C)c3)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C34H46F2N2O5/c1-21(2)12-13-23-10-9-11-27(16-23)41-28-19-29(37(20-28)32(40)43-33(4,5)6)31-30(38(22(3)39)34(7,8)42-31)17-24-14-25(35)18-26(36)15-24/h9-11,14-16,18,21,28-31H,12-13,17,19-20H2,1-8H3/t28-,29-,30+,31-/m1/s1
InChIKeyMEXXBXZTRWAIMV-LTXXGDHTSA-N
MW600.75 g/mol
LogP6.90
Rot. Bonds8

About tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 68814974) has the molecular formula C34H46F2N2O5 and a molecular weight of 600.75 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID68814974
Molecular FormulaC34H46F2N2O5
Molecular Weight600.75 g/mol
Exact Mass600.34
IUPAC Nametert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](Oc3cccc(CCC(C)C)c3)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C34H46F2N2O5/c1-21(2)12-13-23-10-9-11-27(16-23)41-28-19-29(37(20-28)32(40)43-33(4,5)6)31-30(38(22(3)39)34(7,8)42-31)17-24-14-25(35)18-26(36)15-24/h9-11,14-16,18,21,28-31H,12-13,17,19-20H2,1-8H3/t28-,29-,30+,31-/m1/s1
InChIKeyMEXXBXZTRWAIMV-LTXXGDHTSA-N
XLogP6.90
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate (CID 68814974) is tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](Oc3cccc(CCC(C)C)c3)CN2C(=O)OC(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is MEXXBXZTRWAIMV-LTXXGDHTSA-N. The full InChI is InChI=1S/C34H46F2N2O5/c1-21(2)12-13-23-10-9-11-27(16-23)41-28-19-29(37(20-28)32(40)43-33(4,5)6)31-30(38(22(3)39)34(7,8)42-31)17-24-14-25(35)18-26(36)15-24/h9-11,14-16,18,21,28-31H,12-13,17,19-20H2,1-8H3/t28-,29-,30+,31-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 600.75 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68814974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).