tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate

C18H30N2O3 — CID 103916059

IUPACtert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(OCC2(CC#N)CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-5-18(22-14-17(6-7-17)8-11-19)9-12-20(13-10-18)15(21)23-16(2,3)4/h5-10,12-14H2,1-4H3
InChIKeyUOBIGGQZOUHMNP-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate

tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate (PubChem CID 103916059) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
PubChem CID103916059
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(OCC2(CC#N)CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-5-18(22-14-17(6-7-17)8-11-19)9-12-20(13-10-18)15(21)23-16(2,3)4/h5-10,12-14H2,1-4H3
InChIKeyUOBIGGQZOUHMNP-UHFFFAOYSA-N
XLogP3.88
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(cyanomethyl)-3-ethylpyrrolidine-1-carboxylate
CID 130137418
tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate
CID 103916019
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-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 4-(cyclohexylmethoxy)-4-ethylpiperidine-1-carboxylate
CID 103916009
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate
CID 103916049
tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
CID 106940667
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate (CID 103916059) is tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate is CCC1(OCC2(CC#N)CC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate?
The InChIKey is UOBIGGQZOUHMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-5-18(22-14-17(6-7-17)8-11-19)9-12-20(13-10-18)15(21)23-16(2,3)4/h5-10,12-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate?
tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 103916059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).