tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H25F2NO3 — CID 67562555

IUPACtert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H25F2NO3/c1-7-16-15(10-12-8-13(20)11-14(21)9-12)22(19(5,6)24-16)17(23)25-18(2,3)4/h7-9,11,15-16H,1,10H2,2-6H3/t15-,16-/m0/s1
InChIKeyNTQMRNJDSLLFEW-HOTGVXAUSA-N
MW353.41 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67562555) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67562555
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Nametert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H25F2NO3/c1-7-16-15(10-12-8-13(20)11-14(21)9-12)22(19(5,6)24-16)17(23)25-18(2,3)4/h7-9,11,15-16H,1,10H2,2-6H3/t15-,16-/m0/s1
InChIKeyNTQMRNJDSLLFEW-HOTGVXAUSA-N
XLogP4.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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
CID 59734749
CID 59734749
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
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
tert-butyl 5-[3-(hydroxymethyl)oxiran-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 76513548
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
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 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67562555) is tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NTQMRNJDSLLFEW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-7-16-15(10-12-8-13(20)11-14(21)9-12)22(19(5,6)24-16)17(23)25-18(2,3)4/h7-9,11,15-16H,1,10H2,2-6H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67562555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).