tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C32H38N2O3 — CID 86653294

IUPACtert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCc1ccc(N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O3/c1-23-28(34(32(5,6)36-23)30(35)37-31(2,3)4)22-19-24-17-20-27(21-18-24)33-29(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,20-21,23,28H,19,22H2,1-6H3/t23-,28-/m0/s1
InChIKeyPEQDGUQHCJSOOR-FIPFOOKPSA-N
MW498.67 g/mol
LogP7.55
Rot. Bonds6

About tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 86653294) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID86653294
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Nametert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCc1ccc(N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O3/c1-23-28(34(32(5,6)36-23)30(35)37-31(2,3)4)22-19-24-17-20-27(21-18-24)33-29(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,20-21,23,28H,19,22H2,1-6H3/t23-,28-/m0/s1
InChIKeyPEQDGUQHCJSOOR-FIPFOOKPSA-N
XLogP7.55
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67151671
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
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-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556
tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 69461339
tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87287898
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 86653294) is tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCc1ccc(N=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PEQDGUQHCJSOOR-FIPFOOKPSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-23-28(34(32(5,6)36-23)30(35)37-31(2,3)4)22-19-24-17-20-27(21-18-24)33-29(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,20-21,23,28H,19,22H2,1-6H3/t23-,28-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86653294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).