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

C20H23ClN2O2 — CID 11462502

IUPAC[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H23ClN2O2/c1-23-12-11-19(15-7-9-17(21)10-8-15)16(13-23)14-25-20(24)22-18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyNMJUFTXXNHJCGA-VQIMIIECSA-N
MW358.87 g/mol
LogP4.62
Rot. Bonds4

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

[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate (PubChem CID 11462502) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate
PubChem CID11462502
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H23ClN2O2/c1-23-12-11-19(15-7-9-17(21)10-8-15)16(13-23)14-25-20(24)22-18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyNMJUFTXXNHJCGA-VQIMIIECSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
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 N-phenylcarbamate?
The IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate (CID 11462502) is [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)Nc2ccccc2)C1.
What is the InChIKey of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate?
The InChIKey is NMJUFTXXNHJCGA-VQIMIIECSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-23-12-11-19(15-7-9-17(21)10-8-15)16(13-23)14-25-20(24)22-18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of [(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate?
[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl N-phenylcarbamate has a molecular weight of 358.87 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 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 N-phenylcarbamate is sourced from PubChem (CID 11462502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).