tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate

C17H29NO4 — CID 135345221

IUPACtert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-16(2,3)21-14(19)8-7-13-9-11-18(12-10-13)15(20)22-17(4,5)6/h7-8,13H,9-12H2,1-6H3/b8-7+
InChIKeyCALLAWIHGKTSIT-BQYQJAHWSA-N
MW311.42 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 135345221) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID135345221
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-16(2,3)21-14(19)8-7-13-9-11-18(12-10-13)15(20)22-17(4,5)6/h7-8,13H,9-12H2,1-6H3/b8-7+
InChIKeyCALLAWIHGKTSIT-BQYQJAHWSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.53
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-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
CID 163729180
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 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-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
CID 70914962
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 135345221) is tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)/C=C/C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is CALLAWIHGKTSIT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H29NO4/c1-16(2,3)21-14(19)8-7-13-9-11-18(12-10-13)15(20)22-17(4,5)6/h7-8,13H,9-12H2,1-6H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 135345221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).