[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate

C14H19NO2 — CID 89088959

IUPAC[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@H]2CCNC[C@@H]2C)c1
InChIInChI=1S/C14H19NO2/c1-10-9-15-7-6-14(10)12-4-3-5-13(8-12)17-11(2)16/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,14-/m0/s1
InChIKeyQFTCQNXUOXOYHF-HZMBPMFUSA-N
MW233.31 g/mol
LogP2.32
Rot. Bonds2

About [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate

[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate (PubChem CID 89088959) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate
PubChem CID89088959
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@H]2CCNC[C@@H]2C)c1
InChIInChI=1S/C14H19NO2/c1-10-9-15-7-6-14(10)12-4-3-5-13(8-12)17-11(2)16/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,14-/m0/s1
InChIKeyQFTCQNXUOXOYHF-HZMBPMFUSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-propan-2-yloxyphenyl)piperidine
CID 79320306
[3-[(2S)-piperazin-2-yl]phenyl] acetate
CID 171193886
(4R)-3-methyl-4-phenylpiperidine
CID 142163683
[3-[(2R)-piperidin-2-yl]phenyl] acetate
CID 131481230
3-methyl-4-naphthalen-2-ylpiperidine
CID 66277961
acetic acid;(3-piperidin-2-ylphenyl) acetate
CID 162323742
methyl 4-(3-methoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798826
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid
CID 58617157
3-(3-methoxyphenyl)piperidin-4-amine
CID 82610675
[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
CID 21330525
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate?
The IUPAC name of [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate (CID 89088959) is [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate?
The canonical SMILES for [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate is CC(=O)Oc1cccc([C@H]2CCNC[C@@H]2C)c1.
What is the InChIKey of [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate?
The InChIKey is QFTCQNXUOXOYHF-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-9-15-7-6-14(10)12-4-3-5-13(8-12)17-11(2)16/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,14-/m0/s1.
What are the key properties of [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate?
[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate has a molecular weight of 233.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate is sourced from PubChem (CID 89088959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).