tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate

C18H23NO3 — CID 100949437

IUPACtert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-16(20)13-19-11-7-10-15(17(19)21)12-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3/b15-12+
InChIKeyZYBLRWMKDGDSCR-NTCAYCPXSA-N
MW301.39 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate

tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate (PubChem CID 100949437) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate
PubChem CID100949437
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-16(20)13-19-11-7-10-15(17(19)21)12-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3/b15-12+
InChIKeyZYBLRWMKDGDSCR-NTCAYCPXSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
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 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
CID 100949440
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6385306
tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
CID 142413075
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate (CID 100949437) is tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC/C(=C\c2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate?
The InChIKey is ZYBLRWMKDGDSCR-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,3)22-16(20)13-19-11-7-10-15(17(19)21)12-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3/b15-12+.
What are the key properties of tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate?
tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate has a molecular weight of 301.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate is sourced from PubChem (CID 100949437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).