tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate

C17H32N2O4 — CID 103916049

IUPACtert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(OCCC(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N2O4/c1-7-17(22-13-8-14(20)18(5)6)9-11-19(12-10-17)15(21)23-16(2,3)4/h7-13H2,1-6H3
InChIKeyPBVBNFVERUXXDH-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate

tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate (PubChem CID 103916049) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate
PubChem CID103916049
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(OCCC(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N2O4/c1-7-17(22-13-8-14(20)18(5)6)9-11-19(12-10-17)15(21)23-16(2,3)4/h7-13H2,1-6H3
InChIKeyPBVBNFVERUXXDH-UHFFFAOYSA-N
XLogP2.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
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-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
tert-butyl 4-ethyl-4-(2-pyrazol-1-ylethoxy)piperidine-1-carboxylate
CID 103916074
tert-butyl 4-(cyclohexylmethoxy)-4-ethylpiperidine-1-carboxylate
CID 103916009
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate (CID 103916049) is tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate is CCC1(OCCC(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate?
The InChIKey is PBVBNFVERUXXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-7-17(22-13-8-14(20)18(5)6)9-11-19(12-10-17)15(21)23-16(2,3)4/h7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate?
tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 103916049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).