tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C19H28N2O3 — CID 134874320

IUPACtert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1/C=N/Cc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-14-16(13-20-12-15-10-8-7-9-11-15)21(19(5,6)23-14)17(22)24-18(2,3)4/h7-11,13-14,16H,12H2,1-6H3/b20-13+/t14-,16-/m0/s1
InChIKeyALMOUYNPISDDSG-NTGHFPBUSA-N
MW332.44 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134874320) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134874320
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1/C=N/Cc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-14-16(13-20-12-15-10-8-7-9-11-15)21(19(5,6)23-14)17(22)24-18(2,3)4/h7-11,13-14,16H,12H2,1-6H3/b20-13+/t14-,16-/m0/s1
InChIKeyALMOUYNPISDDSG-NTGHFPBUSA-N
XLogP4.02
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.02
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

(R)-3-(4-((cyclohexyl(methyl)amino)methyl)benzyl)-5-methyloxazolidin-2-one
CID 44591685
(4S)-3-benzyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10704100
N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
CID 11748727
3-Benzyl-4-methyl-1,3-oxazolidin-2-one
CID 12146637
Tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate
CID 123664043
(4R,5R)-5-ethyl-3-[(3-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 137534894
(4R,5R)-3-[(4-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazolidin-2-one
CID 137547131
(4R)-3-[(4-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazolidin-2-one
CID 137547132
(4R)-3-[(3-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazolidin-2-one
CID 137547366
(4R,5R)-3-[(3-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazolidin-2-one
CID 141642155
tert-butyl (2S,4S)-4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 142695667
(4R,5R)-3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1,3-oxazolidin-2-one
CID 154991830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 134874320) is tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-(benzyliminomethyl)-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]1/C=N/Cc1ccccc1.
What is the InChIKey of tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ALMOUYNPISDDSG-NTGHFPBUSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-16(13-20-12-15-10-8-7-9-11-15)21(19(5,6)23-14)17(22)24-18(2,3)4/h7-11,13-14,16H,12H2,1-6H3/b20-13+/t14-,16-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 4.02, 3 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-(benzyliminomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134874320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).