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

C13H22N2O3 — CID 170876820

IUPACtert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/C=C/C(N)=O)C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(9-15)6-7-11(14)16/h6-7,10H,4-5,8-9H2,1-3H3,(H2,14,16)/b7-6+
InChIKeyIRPVYCTYAIENPL-VOTSOKGWSA-N
MW254.33 g/mol
LogP1.67
Rot. Bonds2

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

tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 170876820) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID170876820
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/C=C/C(N)=O)C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(9-15)6-7-11(14)16/h6-7,10H,4-5,8-9H2,1-3H3,(H2,14,16)/b7-6+
InChIKeyIRPVYCTYAIENPL-VOTSOKGWSA-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

(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
CID 164591882
(2Z,4E)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]penta-2,4-dienoic acid
CID 115051751
tert-butyl 3-[(E)-4-aminobut-1-enyl]piperidine-1-carboxylate
CID 126844516
tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
CID 156595712
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 170876820) is tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(/C=C/C(N)=O)C1.
What is the InChIKey of tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is IRPVYCTYAIENPL-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(9-15)6-7-11(14)16/h6-7,10H,4-5,8-9H2,1-3H3,(H2,14,16)/b7-6+.
What are the key properties of tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 3-[(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 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 170876820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).