(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate

C21H23NO4 — CID 167315206

IUPAC(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate
SMILESCC(=O)Oc1cccc(C(=O)OC2(c3ccccc3)CCNCC2)c1C
InChIInChI=1S/C21H23NO4/c1-15-18(9-6-10-19(15)25-16(2)23)20(24)26-21(11-13-22-14-12-21)17-7-4-3-5-8-17/h3-10,22H,11-14H2,1-2H3
InChIKeyWCOMGHAWXHXPNU-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.36
Rot. Bonds4

About (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate

(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate (PubChem CID 167315206) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate
PubChem CID167315206
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate
SMILESCC(=O)Oc1cccc(C(=O)OC2(c3ccccc3)CCNCC2)c1C
InChIInChI=1S/C21H23NO4/c1-15-18(9-6-10-19(15)25-16(2)23)20(24)26-21(11-13-22-14-12-21)17-7-4-3-5-8-17/h3-10,22H,11-14H2,1-2H3
InChIKeyWCOMGHAWXHXPNU-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperidin-4-yl) 2-ethoxybenzoate
CID 167315887
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352
(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
CID 167315777
(4-phenylpiperidin-4-yl) 2,5-dimethoxybenzoate
CID 163889911
3-acetyloxy-2-methylbenzoic acid
CID 3798557
(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate
CID 167316206
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
(4-phenylpiperidin-4-yl) 3,4-dimethoxybenzoate
CID 167316365
(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate
CID 170252392
(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate (CID 167315206) is (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate is CC(=O)Oc1cccc(C(=O)OC2(c3ccccc3)CCNCC2)c1C.
What is the InChIKey of (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate?
The InChIKey is WCOMGHAWXHXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-18(9-6-10-19(15)25-16(2)23)20(24)26-21(11-13-22-14-12-21)17-7-4-3-5-8-17/h3-10,22H,11-14H2,1-2H3.
What are the key properties of (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate?
(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate is sourced from PubChem (CID 167315206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).