(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one

C18H25NO3 — CID 11370147

IUPAC(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one
SMILESO=C1OCCC[C@@H](O)[C@H]1[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C18H25NO3/c20-16-10-6-12-22-18(21)17(16)15-9-4-5-11-19(15)13-14-7-2-1-3-8-14/h1-3,7-8,15-17,20H,4-6,9-13H2/t15-,16-,17-/m1/s1
InChIKeyVWDRYEIJLOMRIY-BRWVUGGUSA-N
MW303.40 g/mol
LogP2.36
Rot. Bonds3

About (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one

(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one (PubChem CID 11370147) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one
PubChem CID11370147
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one
SMILESO=C1OCCC[C@@H](O)[C@H]1[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C18H25NO3/c20-16-10-6-12-22-18(21)17(16)15-9-4-5-11-19(15)13-14-7-2-1-3-8-14/h1-3,7-8,15-17,20H,4-6,9-13H2/t15-,16-,17-/m1/s1
InChIKeyVWDRYEIJLOMRIY-BRWVUGGUSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Npc209773
CID 174174
Ipratropium
CID 657309
Atrovent Hfa
CID 3746
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661
1-Hyoscyamine
CID 64692
Aerovent
CID 6604365
3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
CID 5861
Methylatropine
CID 656598
Npc151003
CID 5318386
L-Hyoscyamine
CID 78358485

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one?
The IUPAC name of (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one (CID 11370147) is (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one.
What is the SMILES notation for (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one?
The canonical SMILES for (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one is O=C1OCCC[C@@H](O)[C@H]1[C@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one?
The InChIKey is VWDRYEIJLOMRIY-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H25NO3/c20-16-10-6-12-22-18(21)17(16)15-9-4-5-11-19(15)13-14-7-2-1-3-8-14/h1-3,7-8,15-17,20H,4-6,9-13H2/t15-,16-,17-/m1/s1.
What are the key properties of (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one?
(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one has a molecular weight of 303.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one is sourced from PubChem (CID 11370147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).