(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine

C16H22ClNO — CID 11737558

IUPAC(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine
SMILESC=CCOC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO/c1-3-10-19-12-14-11-18(2)9-8-16(14)13-4-6-15(17)7-5-13/h3-7,14,16H,1,8-12H2,2H3/t14-,16-/m1/s1
InChIKeyPIJTWDHUCUFKOF-GDBMZVCRSA-N
MW279.81 g/mol
LogP3.58
Rot. Bonds5

About (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine

(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine (PubChem CID 11737558) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine
PubChem CID11737558
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine
SMILESC=CCOC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO/c1-3-10-19-12-14-11-18(2)9-8-16(14)13-4-6-15(17)7-5-13/h3-7,14,16H,1,8-12H2,2H3/t14-,16-/m1/s1
InChIKeyPIJTWDHUCUFKOF-GDBMZVCRSA-N
XLogP3.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine (CID 11737558) is (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine is C=CCOC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine?
The InChIKey is PIJTWDHUCUFKOF-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-3-10-19-12-14-11-18(2)9-8-16(14)13-4-6-15(17)7-5-13/h3-7,14,16H,1,8-12H2,2H3/t14-,16-/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine?
(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine has a molecular weight of 279.81 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-(prop-2-enoxymethyl)piperidine is sourced from PubChem (CID 11737558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).