tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H32N2O5 — CID 10811222

IUPACtert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C22H32N2O5/c1-7-27-19(25)18-17(23(18)13-15-11-9-8-10-12-15)16-14-28-22(5,6)24(16)20(26)29-21(2,3)4/h8-12,16-18H,7,13-14H2,1-6H3/t16-,17-,18-,23?/m0/s1
InChIKeyQMYRHDTWCFFXNM-MZINHIKLSA-N
MW404.51 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10811222) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10811222
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C22H32N2O5/c1-7-27-19(25)18-17(23(18)13-15-11-9-8-10-12-15)16-14-28-22(5,6)24(16)20(26)29-21(2,3)4/h8-12,16-18H,7,13-14H2,1-6H3/t16-,17-,18-,23?/m0/s1
InChIKeyQMYRHDTWCFFXNM-MZINHIKLSA-N
XLogP3.17
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-ethoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 44190103
tert-butyl (4R)-4-[(1S)-1-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101082438
tert-butyl (4R)-4-[(3S,4R)-2-benzyl-4-methyl-5-oxo-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101768358
1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate
CID 102084246
Ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate
CID 135035749
tert-butyl (4R)-4-[(2R,3R)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11177178
diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate
CID 10519739
diethyl (2R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
CID 10812079
Methyl 5-(2-methoxy-2-oxoethyl)-2-oxo-3-(1-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 18474853
Diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylate
CID 22369477
Diethyl 1-[(4-dodecylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
CID 22369498
Diethyl 1-[(2-iodophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylate
CID 22369524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10811222) is tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@@H]1[C@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QMYRHDTWCFFXNM-MZINHIKLSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-7-27-19(25)18-17(23(18)13-15-11-9-8-10-12-15)16-14-28-22(5,6)24(16)20(26)29-21(2,3)4/h8-12,16-18H,7,13-14H2,1-6H3/t16-,17-,18-,23?/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(2S,3S)-1-benzyl-3-ethoxycarbonylaziridin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10811222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).