tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate

C9H16N2O3 — CID 22849736

IUPACtert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=N\O)C1
InChIInChI=1S/C9H16N2O3/c1-9(2,3)14-8(12)11-5-4-7(6-11)10-13/h13H,4-6H2,1-3H3/b10-7+
InChIKeyVGGFRVVFQKZXFV-JXMROGBWSA-N
MW200.24 g/mol
LogP1.46
Rot. Bonds

About tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate

tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate (PubChem CID 22849736) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
PubChem CID22849736
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nametert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=N\O)C1
InChIInChI=1S/C9H16N2O3/c1-9(2,3)14-8(12)11-5-4-7(6-11)10-13/h13H,4-6H2,1-3H3/b10-7+
InChIKeyVGGFRVVFQKZXFV-JXMROGBWSA-N
XLogP1.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
ethyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 71434528
tert-butyl 4-(methylhydrazinylidene)piperidine-1-carboxylate
CID 59463664
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3-carbamoyliminoazetidine-1-carboxylate
CID 162513112
tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444
tert-butyl 4-(iodosulfanylhydrazinylidene)piperidine-1-carboxylate
CID 145358824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate (CID 22849736) is tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C(=N\O)C1.
What is the InChIKey of tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate?
The InChIKey is VGGFRVVFQKZXFV-JXMROGBWSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-9(2,3)14-8(12)11-5-4-7(6-11)10-13/h13H,4-6H2,1-3H3/b10-7+.
What are the key properties of tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate?
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate has a molecular weight of 200.24 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate is sourced from PubChem (CID 22849736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).