tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate

C16H27N3O4 — CID 103916019

IUPACtert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(OCC(=O)NCC#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-16(22-12-13(20)18-9-8-17)6-10-19(11-7-16)14(21)23-15(2,3)4/h5-7,9-12H2,1-4H3,(H,18,20)
InChIKeyKSSIZGGZWXUIDK-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate

tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate (PubChem CID 103916019) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate
PubChem CID103916019
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(OCC(=O)NCC#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-16(22-12-13(20)18-9-8-17)6-10-19(11-7-16)14(21)23-15(2,3)4/h5-7,9-12H2,1-4H3,(H,18,20)
InChIKeyKSSIZGGZWXUIDK-UHFFFAOYSA-N
XLogP1.82
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethoxy]piperidine-1-carboxylate
CID 103916054
tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916059
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243
tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
CID 106940667
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
CID 106439139
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 4-(cyclohexylmethoxy)-4-ethylpiperidine-1-carboxylate
CID 103916009
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate
CID 103916049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate (CID 103916019) is tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate is CCC1(OCC(=O)NCC#N)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate?
The InChIKey is KSSIZGGZWXUIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-5-16(22-12-13(20)18-9-8-17)6-10-19(11-7-16)14(21)23-15(2,3)4/h5-7,9-12H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate?
tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 103916019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).