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

C28H41F2N3O6 — CID 68814968

IUPACtert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OC(=O)NC(C)(C)C)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C28H41F2N3O6/c1-16(34)33-22(12-17-10-18(29)13-19(30)11-17)23(38-28(33,8)9)21-14-20(37-24(35)31-26(2,3)4)15-32(21)25(36)39-27(5,6)7/h10-11,13,20-23H,12,14-15H2,1-9H3,(H,31,35)/t20-,21-,22+,23-/m1/s1
InChIKeyCSKYZHGXLKVCKH-BXXSPATCSA-N
MW553.65 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(tert-butylcarbamoyloxy)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-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate (PubChem CID 68814968) has the molecular formula C28H41F2N3O6 and a molecular weight of 553.65 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-(tert-butylcarbamoyloxy)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-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate
PubChem CID68814968
Molecular FormulaC28H41F2N3O6
Molecular Weight553.65 g/mol
Exact Mass553.30
IUPAC Nametert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OC(=O)NC(C)(C)C)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C28H41F2N3O6/c1-16(34)33-22(12-17-10-18(29)13-19(30)11-17)23(38-28(33,8)9)21-14-20(37-24(35)31-26(2,3)4)15-32(21)25(36)39-27(5,6)7/h10-11,13,20-23H,12,14-15H2,1-9H3,(H,31,35)/t20-,21-,22+,23-/m1/s1
InChIKeyCSKYZHGXLKVCKH-BXXSPATCSA-N
XLogP4.76
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(tert-butylcarbamoyloxy)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-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate (CID 68814968) is tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(tert-butylcarbamoyloxy)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-(tert-butylcarbamoyloxy)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-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OC(=O)NC(C)(C)C)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-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate?
The InChIKey is CSKYZHGXLKVCKH-BXXSPATCSA-N. The full InChI is InChI=1S/C28H41F2N3O6/c1-16(34)33-22(12-17-10-18(29)13-19(30)11-17)23(38-28(33,8)9)21-14-20(37-24(35)31-26(2,3)4)15-32(21)25(36)39-27(5,6)7/h10-11,13,20-23H,12,14-15H2,1-9H3,(H,31,35)/t20-,21-,22+,23-/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-(tert-butylcarbamoyloxy)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-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68814968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).