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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate

C29H42F2N2O6 — CID 68817555

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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCC(=O)C(C)(C)C)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C29H42F2N2O6/c1-17(34)33-23(12-18-10-19(30)13-20(31)11-18)25(38-29(33,8)9)22-14-21(37-16-24(35)27(2,3)4)15-32(22)26(36)39-28(5,6)7/h10-11,13,21-23,25H,12,14-16H2,1-9H3/t21-,22-,23+,25-/m1/s1
InChIKeyNDPWAQWREWVOFV-AGDMDRQQSA-N
MW552.66 g/mol
LogP4.87
Rot. Bonds6

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-dimethyl-2-oxobutoxy)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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate (PubChem CID 68817555) has the molecular formula C29H42F2N2O6 and a molecular weight of 552.66 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-dimethyl-2-oxobutoxy)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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate
PubChem CID68817555
Molecular FormulaC29H42F2N2O6
Molecular Weight552.66 g/mol
Exact Mass552.30
IUPAC Nametert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(3,3-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCC(=O)C(C)(C)C)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C29H42F2N2O6/c1-17(34)33-23(12-18-10-19(30)13-20(31)11-18)25(38-29(33,8)9)22-14-21(37-16-24(35)27(2,3)4)15-32(22)26(36)39-28(5,6)7/h10-11,13,21-23,25H,12,14-16H2,1-9H3/t21-,22-,23+,25-/m1/s1
InChIKeyNDPWAQWREWVOFV-AGDMDRQQSA-N
XLogP4.87
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate
CID 86615389
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
tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate
CID 59168018
2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66697682
tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67562555
tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 159798871
(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
CID 11327845
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2R)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 87734189
(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 87734223
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248

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-dimethyl-2-oxobutoxy)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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate (CID 68817555) 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-dimethyl-2-oxobutoxy)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-dimethyl-2-oxobutoxy)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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCC(=O)C(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-(3,3-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate?
The InChIKey is NDPWAQWREWVOFV-AGDMDRQQSA-N. The full InChI is InChI=1S/C29H42F2N2O6/c1-17(34)33-23(12-18-10-19(30)13-20(31)11-18)25(38-29(33,8)9)22-14-21(37-16-24(35)27(2,3)4)15-32(22)26(36)39-28(5,6)7/h10-11,13,21-23,25H,12,14-16H2,1-9H3/t21-,22-,23+,25-/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-dimethyl-2-oxobutoxy)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-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate has a molecular weight of 552.66 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 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-(3,3-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68817555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).