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

C19H29NO2 — CID 97422723

IUPAC(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine
SMILESCO[C@H]1CCN(CC2CCOCC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H29NO2/c1-21-19-7-10-20(14-17-8-11-22-12-9-17)15-18(19)13-16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3/t18-,19-/m0/s1
InChIKeyMHYAWORVKBFBNA-OALUTQOASA-N
MW303.45 g/mol
LogP2.99
Rot. Bonds5

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

(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine (PubChem CID 97422723) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine
PubChem CID97422723
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine
SMILESCO[C@H]1CCN(CC2CCOCC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H29NO2/c1-21-19-7-10-20(14-17-8-11-22-12-9-17)15-18(19)13-16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3/t18-,19-/m0/s1
InChIKeyMHYAWORVKBFBNA-OALUTQOASA-N
XLogP2.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
CID 155825543
3-[[(3R,4S)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 124797918
4-[[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124793779
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
CID 97384216
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(furan-2-yl)methanone
CID 124790949
[(1S,2R)-2-methoxycyclopropyl]methylbenzene
CID 100914167
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 124790552
(3R,4S)-3-benzyl-4-methoxypyrrolidine
CID 59265809
(3R,4S)-4-[(3-fluorophenyl)methyl]-3-methoxy-1-(oxan-4-yl)piperidine
CID 155992863
4-[[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine
CID 97422462
methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
CID 78957764
(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine
CID 97482240

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine?
The IUPAC name of (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine (CID 97422723) is (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine.
What is the SMILES notation for (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine?
The canonical SMILES for (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine is CO[C@H]1CCN(CC2CCOCC2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine?
The InChIKey is MHYAWORVKBFBNA-OALUTQOASA-N. The full InChI is InChI=1S/C19H29NO2/c1-21-19-7-10-20(14-17-8-11-22-12-9-17)15-18(19)13-16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine?
(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine has a molecular weight of 303.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine is sourced from PubChem (CID 97422723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).