tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate

C12H21ClN2O5S — CID 90694466

IUPACtert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(Cl)NOS(C)(=O)=O)CC1
InChIInChI=1S/C12H21ClN2O5S/c1-12(2,3)19-11(16)15-7-5-9(6-8-15)10(13)14-20-21(4,17)18/h14H,5-8H2,1-4H3
InChIKeyLLYIXZJJWLAQFZ-UHFFFAOYSA-N
MW340.83 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate

tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate (PubChem CID 90694466) has the molecular formula C12H21ClN2O5S and a molecular weight of 340.83 g/mol. Its IUPAC name is tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate
PubChem CID90694466
Molecular FormulaC12H21ClN2O5S
Molecular Weight340.83 g/mol
Exact Mass340.09
IUPAC Nametert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(Cl)NOS(C)(=O)=O)CC1
InChIInChI=1S/C12H21ClN2O5S/c1-12(2,3)19-11(16)15-7-5-9(6-8-15)10(13)14-20-21(4,17)18/h14H,5-8H2,1-4H3
InChIKeyLLYIXZJJWLAQFZ-UHFFFAOYSA-N
XLogP1.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(1-acetylpiperidin-4-ylidene)-chloromethyl]amino] methanesulfonate
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tert-butyl 4-methylidenepiperidine-1-carboxylate
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tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
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tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
CID 91417206
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate (CID 90694466) is tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(Cl)NOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate?
The InChIKey is LLYIXZJJWLAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O5S/c1-12(2,3)19-11(16)15-7-5-9(6-8-15)10(13)14-20-21(4,17)18/h14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate has a molecular weight of 340.83 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 90694466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).