(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine

C18H27NO2 — CID 97482240

IUPAC(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine
SMILESc1ccc(C[C@H]2CNCC[C@H]2OCC2CCOCC2)cc1
InChIInChI=1S/C18H27NO2/c1-2-4-15(5-3-1)12-17-13-19-9-6-18(17)21-14-16-7-10-20-11-8-16/h1-5,16-19H,6-14H2/t17-,18+/m0/s1
InChIKeyMVBRYTHNQYRNQP-ZWKOTPCHSA-N
MW289.42 g/mol
LogP2.65
Rot. Bonds5

About (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine

(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine (PubChem CID 97482240) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine
PubChem CID97482240
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine
SMILESc1ccc(C[C@H]2CNCC[C@H]2OCC2CCOCC2)cc1
InChIInChI=1S/C18H27NO2/c1-2-4-15(5-3-1)12-17-13-19-9-6-18(17)21-14-16-7-10-20-11-8-16/h1-5,16-19H,6-14H2/t17-,18+/m0/s1
InChIKeyMVBRYTHNQYRNQP-ZWKOTPCHSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3R,4S)-3-benzylpiperidin-4-yl]oxymethyl]pyridine
CID 125192101
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
CID 97384216
3-benzyl-4-(oxolan-3-yl)piperidine
CID 79321075
2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
CID 97485867
4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 124812608
(3R,4S)-3-benzyl-4-methoxypyrrolidine
CID 59265809
(3R,4S)-4-benzylpiperidin-3-ol;hydrochloride
CID 171688498
(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine
CID 97422723
3-benzyl-4-cycloheptylpiperidine
CID 79320588
4-methoxy-3-[(4-methylphenyl)methyl]piperidine
CID 84735199
(3R,4S)-3-benzyl-N-phenylpiperidin-4-amine
CID 110129635
3-benzyl-4-butan-2-ylpiperidine
CID 79320392

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine?
The IUPAC name of (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine (CID 97482240) is (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine.
What is the SMILES notation for (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine?
The canonical SMILES for (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine is c1ccc(C[C@H]2CNCC[C@H]2OCC2CCOCC2)cc1.
What is the InChIKey of (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine?
The InChIKey is MVBRYTHNQYRNQP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-4-15(5-3-1)12-17-13-19-9-6-18(17)21-14-16-7-10-20-11-8-16/h1-5,16-19H,6-14H2/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine?
(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine has a molecular weight of 289.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine is sourced from PubChem (CID 97482240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).