tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C12H22N2O6S — CID 142652721

IUPACtert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCON=C1CN(C(=O)OC(C)(C)C)CC1COS(C)(=O)=O
InChIInChI=1S/C12H22N2O6S/c1-12(2,3)20-11(15)14-6-9(8-19-21(5,16)17)10(7-14)13-18-4/h9H,6-8H2,1-5H3
InChIKeyRHTACPGDSGVZPE-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.83
Rot. Bonds4

About tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 142652721) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID142652721
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Nametert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCON=C1CN(C(=O)OC(C)(C)C)CC1COS(C)(=O)=O
InChIInChI=1S/C12H22N2O6S/c1-12(2,3)20-11(15)14-6-9(8-19-21(5,16)17)10(7-14)13-18-4/h9H,6-8H2,1-5H3
InChIKeyRHTACPGDSGVZPE-UHFFFAOYSA-N
XLogP0.83
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl (4E)-3-amino-4-methoxyiminopiperidine-1-carboxylate
CID 155905421
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
tert-butyl 14,14-difluoro-11-(methylsulfonyloxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341457
tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 153407398
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
CID 144606682
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 142652721) is tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CON=C1CN(C(=O)OC(C)(C)C)CC1COS(C)(=O)=O.
What is the InChIKey of tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RHTACPGDSGVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-12(2,3)20-11(15)14-6-9(8-19-21(5,16)17)10(7-14)13-18-4/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxyimino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142652721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).