(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate

C12H21N3O2 — CID 54185038

IUPAC(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate
SMILESCN1C(C)(C)CC(OC(=O)C=[N+]=[N-])CC1(C)C
InChIInChI=1S/C12H21N3O2/c1-11(2)6-9(17-10(16)8-14-13)7-12(3,4)15(11)5/h8-9H,6-7H2,1-5H3
InChIKeyPEMZLWFYCFTNCW-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.48
Rot. Bonds2

About (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate

(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate (PubChem CID 54185038) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate
PubChem CID54185038
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate
SMILESCN1C(C)(C)CC(OC(=O)C=[N+]=[N-])CC1(C)C
InChIInChI=1S/C12H21N3O2/c1-11(2)6-9(17-10(16)8-14-13)7-12(3,4)15(11)5/h8-9H,6-7H2,1-5H3
InChIKeyPEMZLWFYCFTNCW-UHFFFAOYSA-N
XLogP1.48
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
CID 54340280
(1,2,2,6,6-pentamethylpiperidin-4-yl) prop-2-enoate;(2,2,6,6-tetramethylpiperidin-4-yl) prop-2-enoate
CID 70486948
4-O-methyl 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazobutanedioate
CID 102089804
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818
4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate
CID 170393088
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate
CID 163506972
1-O-methyl 8-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) octanedioate
CID 164740961
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) but-2-enedioate
CID 154095957
1-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) cyclopentane-1,2,3,4-tetracarboxylate
CID 139317087
(1,2,2,6,6-pentamethylpiperidin-4-yl) formate
CID 54067513
oxo-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy]phosphanium
CID 15358025

Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate?
The IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate (CID 54185038) is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate.
What is the SMILES notation for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate?
The canonical SMILES for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate is CN1C(C)(C)CC(OC(=O)C=[N+]=[N-])CC1(C)C.
What is the InChIKey of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate?
The InChIKey is PEMZLWFYCFTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11(2)6-9(17-10(16)8-14-13)7-12(3,4)15(11)5/h8-9H,6-7H2,1-5H3.
What are the key properties of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate?
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate has a molecular weight of 239.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate is sourced from PubChem (CID 54185038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).