[(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate

C16H19NO3 — CID 11807860

IUPAC[(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate
SMILESC=C1CCN(C(=O)c2ccccc2)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C16H19NO3/c1-11-9-10-17(12(2)15(11)20-13(3)18)16(19)14-7-5-4-6-8-14/h4-8,12,15H,1,9-10H2,2-3H3/t12-,15-/m0/s1
InChIKeyAOKZYKBNANUORO-WFASDCNBSA-N
MW273.33 g/mol
LogP2.41
Rot. Bonds2

About [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate

[(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate (PubChem CID 11807860) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate
PubChem CID11807860
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate
SMILESC=C1CCN(C(=O)c2ccccc2)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C16H19NO3/c1-11-9-10-17(12(2)15(11)20-13(3)18)16(19)14-7-5-4-6-8-14/h4-8,12,15H,1,9-10H2,2-3H3/t12-,15-/m0/s1
InChIKeyAOKZYKBNANUORO-WFASDCNBSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Benzoylmorpholine
CID 15114
Pipermethystine
CID 194391
[4-(2,6-Dimethylmorpholin-4-yl)piperidin-1-yl]-phenylmethanone
CID 660329
[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(4-methylphenyl)methanone
CID 44517701
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzamidoacetate
CID 16317769
(3-Methylphenyl)(morpholin-4-yl)methanone
CID 236085
Morpholino(p-tolyl)methanone
CID 236086
Ethyl 1-benzoylpiperidine-4-carboxylate
CID 735824
Ethyl 1-(4-methylbenzoyl)piperidine-4-carboxylate
CID 779703
Ethyl 1-benzoyl-2-ethyl-3-oxopiperidine-4-carboxylate
CID 264853
4-(3,5-Dimethylbenzoyl)-2,6-dimethylmorpholine
CID 2961449
[4-(2,6-Dimethylmorpholine-4-carbonyl)phenyl]-phenylmethanone
CID 2999020

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
The IUPAC name of [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate (CID 11807860) is [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate is C=C1CCN(C(=O)c2ccccc2)[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
The InChIKey is AOKZYKBNANUORO-WFASDCNBSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-9-10-17(12(2)15(11)20-13(3)18)16(19)14-7-5-4-6-8-14/h4-8,12,15H,1,9-10H2,2-3H3/t12-,15-/m0/s1.
What are the key properties of [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
[(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate has a molecular weight of 273.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzoyl-2-methyl-4-methylidenepiperidin-3-yl] acetate is sourced from PubChem (CID 11807860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).