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

C28H40F2N2O5 — CID 68814268

IUPACtert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(3-methylbut-2-enoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCC=C(C)C)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C28H40F2N2O5/c1-17(2)9-10-35-22-15-23(31(16-22)26(34)37-27(4,5)6)25-24(32(18(3)33)28(7,8)36-25)13-19-11-20(29)14-21(30)12-19/h9,11-12,14,22-25H,10,13,15-16H2,1-8H3/t22-,23-,24+,25-/m1/s1
InChIKeyNZJDESYHJATLKJ-ZKGSSEMHSA-N
MW522.63 g/mol
LogP5.22
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-methylbut-2-enoxy)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-methylbut-2-enoxy)pyrrolidine-1-carboxylate (PubChem CID 68814268) has the molecular formula C28H40F2N2O5 and a molecular weight of 522.63 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-methylbut-2-enoxy)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-methylbut-2-enoxy)pyrrolidine-1-carboxylate
PubChem CID68814268
Molecular FormulaC28H40F2N2O5
Molecular Weight522.63 g/mol
Exact Mass522.29
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-methylbut-2-enoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCC=C(C)C)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C28H40F2N2O5/c1-17(2)9-10-35-22-15-23(31(16-22)26(34)37-27(4,5)6)25-24(32(18(3)33)28(7,8)36-25)13-19-11-20(29)14-21(30)12-19/h9,11-12,14,22-25H,10,13,15-16H2,1-8H3/t22-,23-,24+,25-/m1/s1
InChIKeyNZJDESYHJATLKJ-ZKGSSEMHSA-N
XLogP5.22
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-methylbut-2-enoxy)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylbut-2-enoxy)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-methylbut-2-enoxy)pyrrolidine-1-carboxylate (CID 68814268) 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-methylbut-2-enoxy)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-methylbut-2-enoxy)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-methylbut-2-enoxy)pyrrolidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@@H](OCC=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-methylbut-2-enoxy)pyrrolidine-1-carboxylate?
The InChIKey is NZJDESYHJATLKJ-ZKGSSEMHSA-N. The full InChI is InChI=1S/C28H40F2N2O5/c1-17(2)9-10-35-22-15-23(31(16-22)26(34)37-27(4,5)6)25-24(32(18(3)33)28(7,8)36-25)13-19-11-20(29)14-21(30)12-19/h9,11-12,14,22-25H,10,13,15-16H2,1-8H3/t22-,23-,24+,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-methylbut-2-enoxy)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-methylbut-2-enoxy)pyrrolidine-1-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 5.22, 6 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-methylbut-2-enoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68814268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).