(3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine

C19H28ClNO2 — CID 70066037

IUPAC(3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine
SMILESCOc1ccc(C(CN2CCC[C@H](Cl)C2)C2CCCCO2)cc1
InChIInChI=1S/C19H28ClNO2/c1-22-17-9-7-15(8-10-17)18(19-6-2-3-12-23-19)14-21-11-4-5-16(20)13-21/h7-10,16,18-19H,2-6,11-14H2,1H3/t16-,18?,19?/m0/s1
InChIKeyMALUIDUWVBGDMU-IVMQYODDSA-N
MW337.89 g/mol
LogP4.05
Rot. Bonds5

About (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine

(3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine (PubChem CID 70066037) has the molecular formula C19H28ClNO2 and a molecular weight of 337.89 g/mol. Its IUPAC name is (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine
PubChem CID70066037
Molecular FormulaC19H28ClNO2
Molecular Weight337.89 g/mol
Exact Mass337.18
IUPAC Name(3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine
SMILESCOc1ccc(C(CN2CCC[C@H](Cl)C2)C2CCCCO2)cc1
InChIInChI=1S/C19H28ClNO2/c1-22-17-9-7-15(8-10-17)18(19-6-2-3-12-23-19)14-21-11-4-5-16(20)13-21/h7-10,16,18-19H,2-6,11-14H2,1H3/t16-,18?,19?/m0/s1
InChIKeyMALUIDUWVBGDMU-IVMQYODDSA-N
XLogP4.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine?
The IUPAC name of (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine (CID 70066037) is (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine.
What is the SMILES notation for (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine?
The canonical SMILES for (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine is COc1ccc(C(CN2CCC[C@H](Cl)C2)C2CCCCO2)cc1.
What is the InChIKey of (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine?
The InChIKey is MALUIDUWVBGDMU-IVMQYODDSA-N. The full InChI is InChI=1S/C19H28ClNO2/c1-22-17-9-7-15(8-10-17)18(19-6-2-3-12-23-19)14-21-11-4-5-16(20)13-21/h7-10,16,18-19H,2-6,11-14H2,1H3/t16-,18?,19?/m0/s1.
What are the key properties of (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine?
(3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine has a molecular weight of 337.89 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-chloro-1-[2-(4-methoxyphenyl)-2-(oxan-2-yl)ethyl]piperidine is sourced from PubChem (CID 70066037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).