tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C12H23N3O4 — CID 118308717

IUPACtert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)/C(N)=N\O
InChIInChI=1S/C12H23N3O4/c1-10(2,3)19-9(16)15-11(4,5)18-7-12(15,6)8(13)14-17/h17H,7H2,1-6H3,(H2,13,14)
InChIKeyBJKWBHCETWCUIB-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 118308717) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID118308717
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Nametert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)/C(N)=N\O
InChIInChI=1S/C12H23N3O4/c1-10(2,3)19-9(16)15-11(4,5)18-7-12(15,6)8(13)14-17/h17H,7H2,1-6H3,(H2,13,14)
InChIKeyBJKWBHCETWCUIB-UHFFFAOYSA-N
XLogP1.49
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-acetamidoacetyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 157152097
tert-butyl 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 118318179
tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10378852
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)phenyl]-2,2-dimethyl-4-silyl-1,3-oxazolidine-3-carboxylate
CID 174065801
2,4-bis(4-methoxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetane;tert-butyl 4-(acetamidocarbamoyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 157207650
tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 58907598
tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate
CID 102428805
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
tert-butyl 7-oxa-10-azadispiro[2.1.25.33]decane-10-carboxylate
CID 139026509
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 22309142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 118308717) is tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OCC1(C)/C(N)=N\O.
What is the InChIKey of tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BJKWBHCETWCUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-10(2,3)19-9(16)15-11(4,5)18-7-12(15,6)8(13)14-17/h17H,7H2,1-6H3,(H2,13,14).
What are the key properties of tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-N'-hydroxycarbamimidoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 118308717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).