tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate

C14H25N3O3 — CID 156834371

IUPACtert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)ON[C@@H]1CC[C@@H](C#N)NC1
InChIInChI=1S/C14H25N3O3/c1-13(2,3)19-12(18)14(4,5)20-17-11-7-6-10(8-15)16-9-11/h10-11,16-17H,6-7,9H2,1-5H3/t10-,11+/m0/s1
InChIKeyCVMZSRFWEOMTLY-WDEREUQCSA-N
MW283.37 g/mol
LogP1.27
Rot. Bonds4

About tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate

tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate (PubChem CID 156834371) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate
PubChem CID156834371
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nametert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)ON[C@@H]1CC[C@@H](C#N)NC1
InChIInChI=1S/C14H25N3O3/c1-13(2,3)19-12(18)14(4,5)20-17-11-7-6-10(8-15)16-9-11/h10-11,16-17H,6-7,9H2,1-5H3/t10-,11+/m0/s1
InChIKeyCVMZSRFWEOMTLY-WDEREUQCSA-N
XLogP1.27
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
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 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile
CID 156834592
tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
CID 172908127
(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 146082538
tert-butyl N-(6-ethylpiperidin-3-yl)carbamate
CID 118142563
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 22362314
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 4-cyanopyrrolidine-2-carboxylate
CID 131739554
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
CID 69024931
tert-butyl 2-[[(6S)-6-cyano-1-methylpiperidin-3-yl]amino]oxyacetate
CID 156834577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate (CID 156834371) is tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)ON[C@@H]1CC[C@@H](C#N)NC1.
What is the InChIKey of tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate?
The InChIKey is CVMZSRFWEOMTLY-WDEREUQCSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-13(2,3)19-12(18)14(4,5)20-17-11-7-6-10(8-15)16-9-11/h10-11,16-17H,6-7,9H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate?
tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate has a molecular weight of 283.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 156834371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).