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

C26H34F2N2O6 — CID 68818146

IUPACtert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C1/C[C@H]([C@H]2OC(C)(C)N(C(C)=O)[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H34F2N2O6/c1-15(31)30-21(10-16-8-18(27)13-19(28)9-16)23(35-26(30,5)6)20-11-17(12-22(32)34-7)14-29(20)24(33)36-25(2,3)4/h8-9,12-13,20-21,23H,10-11,14H2,1-7H3/b17-12-/t20-,21+,23-/m1/s1
InChIKeyVURAGNYQVQNUHU-OCDIEIIBSA-N
MW508.56 g/mol
LogP3.97
Rot. Bonds4

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

tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate (PubChem CID 68818146) has the molecular formula C26H34F2N2O6 and a molecular weight of 508.56 g/mol. Its IUPAC name is tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
PubChem CID68818146
Molecular FormulaC26H34F2N2O6
Molecular Weight508.56 g/mol
Exact Mass508.24
IUPAC Nametert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C1/C[C@H]([C@H]2OC(C)(C)N(C(C)=O)[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H34F2N2O6/c1-15(31)30-21(10-16-8-18(27)13-19(28)9-16)23(35-26(30,5)6)20-11-17(12-22(32)34-7)14-29(20)24(33)36-25(2,3)4/h8-9,12-13,20-21,23H,10-11,14H2,1-7H3/b17-12-/t20-,21+,23-/m1/s1
InChIKeyVURAGNYQVQNUHU-OCDIEIIBSA-N
XLogP3.97
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate (CID 68818146) is tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate is COC(=O)/C=C1/C[C@H]([C@H]2OC(C)(C)N(C(C)=O)[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The InChIKey is VURAGNYQVQNUHU-OCDIEIIBSA-N. The full InChI is InChI=1S/C26H34F2N2O6/c1-15(31)30-21(10-16-8-18(27)13-19(28)9-16)23(35-26(30,5)6)20-11-17(12-22(32)34-7)14-29(20)24(33)36-25(2,3)4/h8-9,12-13,20-21,23H,10-11,14H2,1-7H3/b17-12-/t20-,21+,23-/m1/s1.
What are the key properties of tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate has a molecular weight of 508.56 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4Z)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68818146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).