(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine

C18H27NO2 — CID 97422405

IUPAC(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine
SMILESCO[C@@H]1CCN(C2CCOCC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H27NO2/c1-20-18-7-10-19(17-8-11-21-12-9-17)14-16(18)13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3/t16-,18+/m0/s1
InChIKeyXSVIVCMXRSYTIU-FUHWJXTLSA-N
MW289.42 g/mol
LogP2.74
Rot. Bonds4

About (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine

(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine (PubChem CID 97422405) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine
PubChem CID97422405
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine
SMILESCO[C@@H]1CCN(C2CCOCC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H27NO2/c1-20-18-7-10-19(17-8-11-21-12-9-17)14-16(18)13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3/t16-,18+/m0/s1
InChIKeyXSVIVCMXRSYTIU-FUHWJXTLSA-N
XLogP2.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine?
The IUPAC name of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine (CID 97422405) is (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine.
What is the SMILES notation for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine?
The canonical SMILES for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine is CO[C@@H]1CCN(C2CCOCC2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine?
The InChIKey is XSVIVCMXRSYTIU-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H27NO2/c1-20-18-7-10-19(17-8-11-21-12-9-17)14-16(18)13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3/t16-,18+/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine?
(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine has a molecular weight of 289.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 97422405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).