[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate

C16H21NO3 — CID 690413

IUPAC[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C16H21NO3/c1-11-8-12(2)10-17(9-11)16(19)14-4-6-15(7-5-14)20-13(3)18/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
InChIKeyLHZYREUROAQJCW-TXEJJXNPSA-N
MW275.35 g/mol
LogP2.73
Rot. Bonds2

About [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate

[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate (PubChem CID 690413) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate
PubChem CID690413
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C16H21NO3/c1-11-8-12(2)10-17(9-11)16(19)14-4-6-15(7-5-14)20-13(3)18/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
InChIKeyLHZYREUROAQJCW-TXEJJXNPSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 26003226
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
CID 90587045
(3,5-dimethylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 4191222
2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179234
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] acetate
CID 798609
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
CID 90586799
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 35743315
(3,5-dimethylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951623

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate (CID 690413) is [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate?
The InChIKey is LHZYREUROAQJCW-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-12(2)10-17(9-11)16(19)14-4-6-15(7-5-14)20-13(3)18/h4-7,11-12H,8-10H2,1-3H3/t11-,12+.
What are the key properties of [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate?
[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate has a molecular weight of 275.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 690413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).