tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate

C16H27NO4 — CID 154612879

IUPACtert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
SMILESC=C(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC
InChIInChI=1S/C16H27NO4/c1-6-20-14(18)12(2)11-13-7-9-17(10-8-13)15(19)21-16(3,4)5/h13H,2,6-11H2,1,3-5H3
InChIKeyYOXHALMNBASOHQ-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate

tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate (PubChem CID 154612879) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
PubChem CID154612879
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
SMILESC=C(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC
InChIInChI=1S/C16H27NO4/c1-6-20-14(18)12(2)11-13-7-9-17(10-8-13)15(19)21-16(3,4)5/h13H,2,6-11H2,1,3-5H3
InChIKeyYOXHALMNBASOHQ-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
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CID 175133181
tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
CID 83488593
ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163945
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
acetylene;tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 91021061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate (CID 154612879) is tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate is C=C(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC.
What is the InChIKey of tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate?
The InChIKey is YOXHALMNBASOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-20-14(18)12(2)11-13-7-9-17(10-8-13)15(19)21-16(3,4)5/h13H,2,6-11H2,1,3-5H3.
What are the key properties of tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate?
tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 154612879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).