tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate

C13H23N3O3 — CID 156834577

IUPACtert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate
SMILESCN1CC(NOCC(=O)OC(C)(C)C)CC[C@H]1C#N
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(17)9-18-15-10-5-6-11(7-14)16(4)8-10/h10-11,15H,5-6,8-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyDWQKVJFMNYRHMT-DTIOYNMSSA-N
MW269.34 g/mol
LogP0.84
Rot. Bonds4

About tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate

tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate (PubChem CID 156834577) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate
PubChem CID156834577
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate
SMILESCN1CC(NOCC(=O)OC(C)(C)C)CC[C@H]1C#N
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(17)9-18-15-10-5-6-11(7-14)16(4)8-10/h10-11,15H,5-6,8-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyDWQKVJFMNYRHMT-DTIOYNMSSA-N
XLogP0.84
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-methoxyethoxyamino)cyclohexyl]carbamate
CID 82715215
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
CID 131181510
tert-butyl 2-[(1,5-dimethylpyrrolidin-3-yl)amino]acetate
CID 81467364
tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate
CID 155218805
(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate
CID 174934735
tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
CID 118084529
tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 66756849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate?
The IUPAC name of tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate (CID 156834577) is tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate?
The canonical SMILES for tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate is CN1CC(NOCC(=O)OC(C)(C)C)CC[C@H]1C#N.
What is the InChIKey of tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate?
The InChIKey is DWQKVJFMNYRHMT-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)19-12(17)9-18-15-10-5-6-11(7-14)16(4)8-10/h10-11,15H,5-6,8-9H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate?
tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate has a molecular weight of 269.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate is sourced from PubChem (CID 156834577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).