tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate

C12H20N2O5 — CID 142196003

IUPACtert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate
SMILESC=CCON=C1CC(OO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N2O5/c1-5-6-17-13-9-7-10(19-16)14(8-9)11(15)18-12(2,3)4/h5,10,16H,1,6-8H2,2-4H3
InChIKeyTXSMBLDGLJVXEA-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate

tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate (PubChem CID 142196003) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate
PubChem CID142196003
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Nametert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate
SMILESC=CCON=C1CC(OO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N2O5/c1-5-6-17-13-9-7-10(19-16)14(8-9)11(15)18-12(2,3)4/h5,10,16H,1,6-8H2,2-4H3
InChIKeyTXSMBLDGLJVXEA-UHFFFAOYSA-N
XLogP2.00
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S,4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxyiminopyrrolidine-2-carboxylic acid
CID 129388195
(2S)-4-ethoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58714540
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate
CID 178181198
N,N-diethylethanamine;(2S)-4-methoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158370583
(2S)-4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 131725417
4-[(3,4-dichlorophenyl)methoxyimino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154049908
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 137497753
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate (CID 142196003) is tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate is C=CCON=C1CC(OO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate?
The InChIKey is TXSMBLDGLJVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-5-6-17-13-9-7-10(19-16)14(8-9)11(15)18-12(2,3)4/h5,10,16H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate?
tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroperoxy-4-prop-2-enoxyiminopyrrolidine-1-carboxylate is sourced from PubChem (CID 142196003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).