tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate

C12H23N3O3 — CID 178140697

IUPACtert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate
SMILESC/C(N)=N\C1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C12H23N3O3/c1-8(13)14-9-7-15(6-5-10(9)16)11(17)18-12(2,3)4/h9-10,16H,5-7H2,1-4H3,(H2,13,14)
InChIKeyYEWNUEIWEZQVSW-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.73
Rot. Bonds1

About tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate

tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate (PubChem CID 178140697) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate
PubChem CID178140697
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate
SMILESC/C(N)=N\C1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C12H23N3O3/c1-8(13)14-9-7-15(6-5-10(9)16)11(17)18-12(2,3)4/h9-10,16H,5-7H2,1-4H3,(H2,13,14)
InChIKeyYEWNUEIWEZQVSW-UHFFFAOYSA-N
XLogP0.73
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate
CID 142743306
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4S)-4-hydroxy-3-(methylamino)piperidine-1-carboxylate
CID 134482174
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate (CID 178140697) is tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate is C/C(N)=N\C1CN(C(=O)OC(C)(C)C)CCC1O.
What is the InChIKey of tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is YEWNUEIWEZQVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8(13)14-9-7-15(6-5-10(9)16)11(17)18-12(2,3)4/h9-10,16H,5-7H2,1-4H3,(H2,13,14).
What are the key properties of tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 178140697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).