tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane

C17H27NO3 — CID 142416930

IUPACtert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane
SMILESC=C/C=C1/CN(C(=O)OC(C)(C)C)C(C=O)CC1=C.CC
InChIInChI=1S/C15H21NO3.C2H6/c1-6-7-12-9-16(13(10-17)8-11(12)2)14(18)19-15(3,4)5;1-2/h6-7,10,13H,1-2,8-9H2,3-5H3;1-2H3/b12-7-;
InChIKeyAHQAVPVOHLBHCR-OZLKFZLXSA-N
MW293.41 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane

tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane (PubChem CID 142416930) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane
PubChem CID142416930
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane
SMILESC=C/C=C1/CN(C(=O)OC(C)(C)C)C(C=O)CC1=C.CC
InChIInChI=1S/C15H21NO3.C2H6/c1-6-7-12-9-16(13(10-17)8-11(12)2)14(18)19-15(3,4)5;1-2/h6-7,10,13H,1-2,8-9H2,3-5H3;1-2H3/b12-7-;
InChIKeyAHQAVPVOHLBHCR-OZLKFZLXSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate
CID 167026323
N-BOC-tetrahydroisoquinoline-3-carboxaldehyde
CID 86665785
Tert-butyl 2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265373
tert-butyl (2R)-2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265374
tert-butyl (6R)-2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265376
tert-butyl (2S,6R)-2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265451
Tert-butyl 4-(1-cyclohexa-1,5-dien-1-yl-2-oxoethylidene)piperidine-1-carboxylate
CID 142894888
tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate
CID 156749642
tert-butyl (2R)-2-[(Z)-hept-4-enoyl]piperidine-1-carboxylate
CID 11346976
tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate
CID 11416113
tert-butyl (2R)-2-[(E)-hept-4-enoyl]piperidine-1-carboxylate
CID 101736106
tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205691

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane (CID 142416930) is tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane is C=C/C=C1/CN(C(=O)OC(C)(C)C)C(C=O)CC1=C.CC.
What is the InChIKey of tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane?
The InChIKey is AHQAVPVOHLBHCR-OZLKFZLXSA-N. The full InChI is InChI=1S/C15H21NO3.C2H6/c1-6-7-12-9-16(13(10-17)8-11(12)2)14(18)19-15(3,4)5;1-2/h6-7,10,13H,1-2,8-9H2,3-5H3;1-2H3/b12-7-;.
What are the key properties of tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane?
tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane has a molecular weight of 293.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane is sourced from PubChem (CID 142416930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).