tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H30N2O6 — CID 134877563

IUPACtert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C#CC(=O)OC1COC(C)(C)N1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C22H30N2O6/c1-16(23(27)14-17-10-8-7-9-11-17)12-13-19(25)29-18-15-28-22(5,6)24(18)20(26)30-21(2,3)4/h7-11,16,18,27H,14-15H2,1-6H3
InChIKeyRNGSGORCCQAMOE-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134877563) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134877563
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Nametert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C#CC(=O)OC1COC(C)(C)N1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C22H30N2O6/c1-16(23(27)14-17-10-8-7-9-11-17)12-13-19(25)29-18-15-28-22(5,6)24(18)20(26)30-21(2,3)4/h7-11,16,18,27H,14-15H2,1-6H3
InChIKeyRNGSGORCCQAMOE-UHFFFAOYSA-N
XLogP3.14
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
CID 88041450
tert-butyl (4R)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10646397
tert-butyl (4R)-4-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10948103
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]pyrrolidine-1-carboxylate
CID 10991200
N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 11110418
methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate
CID 11130971
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
CID 11731844
N-benzyl-1-[(4R,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 15441177
N-benzyl-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 24755424
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
CID 100985142
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985143
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134877563) is tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C#CC(=O)OC1COC(C)(C)N1C(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RNGSGORCCQAMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-16(23(27)14-17-10-8-7-9-11-17)12-13-19(25)29-18-15-28-22(5,6)24(18)20(26)30-21(2,3)4/h7-11,16,18,27H,14-15H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[benzyl(hydroxy)amino]pent-2-ynoyloxy]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134877563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).