1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate

C16H22N6O4 — CID 88579104

IUPAC1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](C(=O)On2nnc3cccnc32)C1
InChIInChI=1S/C16H22N6O4/c1-16(2,3)25-15(24)21-8-6-11(17)10(9-21)14(23)26-22-13-12(19-20-22)5-4-7-18-13/h4-5,7,10-11H,6,8-9,17H2,1-3H3/t10-,11-/m0/s1
InChIKeyFEYHMRAFXYFABB-QWRGUYRKSA-N
MW362.39 g/mol
LogP0.37
Rot. Bonds2

About 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate (PubChem CID 88579104) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate
PubChem CID88579104
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](C(=O)On2nnc3cccnc32)C1
InChIInChI=1S/C16H22N6O4/c1-16(2,3)25-15(24)21-8-6-11(17)10(9-21)14(23)26-22-13-12(19-20-22)5-4-7-18-13/h4-5,7,10-11H,6,8-9,17H2,1-3H3/t10-,11-/m0/s1
InChIKeyFEYHMRAFXYFABB-QWRGUYRKSA-N
XLogP0.37
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 146402292
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
triazolo[4,5-b]pyridin-3-yl acetate
CID 18737155
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 3-[[2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 71630129
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 69227108
tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate
CID 142743306
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate (CID 88579104) is 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](C(=O)On2nnc3cccnc32)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate?
The InChIKey is FEYHMRAFXYFABB-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-16(2,3)25-15(24)21-8-6-11(17)10(9-21)14(23)26-22-13-12(19-20-22)5-4-7-18-13/h4-5,7,10-11H,6,8-9,17H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate has a molecular weight of 362.39 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 88579104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).