tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile

C15H29N3O3 — CID 156834592

IUPACtert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile
SMILESC#N.CN1CCCC(NOC(C)(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O3.CHN/c1-13(2,3)18-12(17)14(4,5)19-15-11-8-7-9-16(6)10-11;1-2/h11,15H,7-10H2,1-6H3;1H
InChIKeyCLNRJFGXYMCJLJ-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile

tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile (PubChem CID 156834592) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile
PubChem CID156834592
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Nametert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile
SMILESC#N.CN1CCCC(NOC(C)(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O3.CHN/c1-13(2,3)18-12(17)14(4,5)19-15-11-8-7-9-16(6)10-11;1-2/h11,15H,7-10H2,1-6H3;1H
InChIKeyCLNRJFGXYMCJLJ-UHFFFAOYSA-N
XLogP1.86
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.86
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-[2-methyl-1-[(1-methylpiperidin-3-yl)amino]propan-2-yl]carbamate
CID 104624574
tert-butyl N-[2-[(1-methylpiperidin-3-yl)amino]cycloheptyl]carbamate
CID 103082525
tert-butyl 2-[[(3R,6S)-6-cyanopiperidin-3-yl]amino]oxy-2-methylpropanoate
CID 156834371
tert-butyl 2-[2-[(1-methylpiperidin-3-yl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723649
N,1-dimethylpiperidin-3-amine;propan-2-one
CID 91110741
tert-butyl N-[2-cyclopropyl-2-[(1-methylpiperidin-3-yl)amino]ethyl]carbamate
CID 107251790
tert-butyl N-[2-[(1-methylpiperidin-3-yl)amino]butyl]carbamate
CID 107251060
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082
[(3S)-1-methylpiperidin-3-yl]carbamic acid
CID 172824480
tert-butyl N-[[2-[(1-methylpiperidin-3-yl)amino]cyclohexyl]methyl]carbamate
CID 103695447
tert-butyl N-[5-[(1-methylpiperidin-3-yl)amino]-2-pyridinyl]carbamate
CID 107243155
tert-butyl N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile?
The IUPAC name of tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile (CID 156834592) is tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile.
What is the SMILES notation for tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile?
The canonical SMILES for tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile is C#N.CN1CCCC(NOC(C)(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile?
The InChIKey is CLNRJFGXYMCJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3.CHN/c1-13(2,3)18-12(17)14(4,5)19-15-11-8-7-9-16(6)10-11;1-2/h11,15H,7-10H2,1-6H3;1H.
What are the key properties of tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile?
tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile has a molecular weight of 299.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[(1-methylpiperidin-3-yl)amino]oxypropanoate;formonitrile is sourced from PubChem (CID 156834592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).