tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate

C13H22N2O3 — CID 122714834

IUPACtert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(N)=O)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-6-10(7-9-15)4-5-11(14)16/h4-5,10H,6-9H2,1-3H3,(H2,14,16)/b5-4+
InChIKeyZGZJCNCCRZDXMX-SNAWJCMRSA-N
MW254.33 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 122714834) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID122714834
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(N)=O)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-6-10(7-9-15)4-5-11(14)16/h4-5,10H,6-9H2,1-3H3,(H2,14,16)/b5-4+
InChIKeyZGZJCNCCRZDXMX-SNAWJCMRSA-N
XLogP1.67
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
tert-butyl 4-[(1Z)-buta-1,3-dienyl]piperidine-1-carboxylate
CID 134982303
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
CID 163729180
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-[(Z)-pent-1-enyl]piperidine-1-carboxylate;1,2-dichloroethane
CID 123745424
tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate
CID 142582287
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 122714834) is tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is ZGZJCNCCRZDXMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-6-10(7-9-15)4-5-11(14)16/h4-5,10H,6-9H2,1-3H3,(H2,14,16)/b5-4+.
What are the key properties of tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 122714834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).