[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate

C20H22ClNO2 — CID 11186983

IUPAC[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccccc2)C1
InChIInChI=1S/C20H22ClNO2/c1-22-12-11-19(15-7-9-18(21)10-8-15)17(13-22)14-24-20(23)16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/t17-,19-/m1/s1
InChIKeyNAONLHOWHFCPOB-IEBWSBKVSA-N
MW343.85 g/mol
LogP4.23
Rot. Bonds4

About [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate

[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate (PubChem CID 11186983) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate
PubChem CID11186983
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccccc2)C1
InChIInChI=1S/C20H22ClNO2/c1-22-12-11-19(15-7-9-18(21)10-8-15)17(13-22)14-24-20(23)16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/t17-,19-/m1/s1
InChIKeyNAONLHOWHFCPOB-IEBWSBKVSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate?
The IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate (CID 11186983) is [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate?
The canonical SMILES for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccccc2)C1.
What is the InChIKey of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate?
The InChIKey is NAONLHOWHFCPOB-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-22-12-11-19(15-7-9-18(21)10-8-15)17(13-22)14-24-20(23)16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate?
[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate has a molecular weight of 343.85 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl benzoate is sourced from PubChem (CID 11186983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).