(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one

C18H25NO4 — CID 11415923

IUPAC(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one
SMILESO=C1OC(CCOCc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1
InChIInChI=1S/C18H25NO4/c20-17-15(9-11-22-12-13-6-2-1-3-7-13)23-18(21)16(17)14-8-4-5-10-19-14/h1-3,6-7,14-17,19-20H,4-5,8-12H2/t14-,15?,16-,17-/m1/s1
InChIKeyWXYJFQSOMHLPMP-FNAUVDMUSA-N
MW319.40 g/mol
LogP1.64
Rot. Bonds6

About (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one

(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one (PubChem CID 11415923) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one
PubChem CID11415923
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one
SMILESO=C1OC(CCOCc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1
InChIInChI=1S/C18H25NO4/c20-17-15(9-11-22-12-13-6-2-1-3-7-13)23-18(21)16(17)14-8-4-5-10-19-14/h1-3,6-7,14-17,19-20H,4-5,8-12H2/t14-,15?,16-,17-/m1/s1
InChIKeyWXYJFQSOMHLPMP-FNAUVDMUSA-N
XLogP1.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-Hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
CID 11957563
N-cyclohexyl-5-oxo-2-phenyloxolane-3-carboxamide
CID 2947775
Lopac-I-1637
CID 6603883
(2R,3R)-3-hydroxylittorine
CID 176454274
8-Azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid
CID 46905331
(2-Hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 24867681
2,3-Dihydroxybutanedioic acid;2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine
CID 163630257
methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101470986
(2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 101487577
benzyl N-[(3S,4R,5R)-4-hydroxy-2-oxo-5-phenyloxolan-3-yl]carbamate
CID 101795298
(3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one
CID 134971682
benzyl (3R)-3-hydroxy-4-[(2R,6S)-6-(1-hydroxypentan-2-yl)-6-methylpiperidin-2-yl]-2-methylbutanoate
CID 135009003

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one?
The IUPAC name of (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one (CID 11415923) is (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one.
What is the SMILES notation for (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one?
The canonical SMILES for (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one is O=C1OC(CCOCc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1.
What is the InChIKey of (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one?
The InChIKey is WXYJFQSOMHLPMP-FNAUVDMUSA-N. The full InChI is InChI=1S/C18H25NO4/c20-17-15(9-11-22-12-13-6-2-1-3-7-13)23-18(21)16(17)14-8-4-5-10-19-14/h1-3,6-7,14-17,19-20H,4-5,8-12H2/t14-,15?,16-,17-/m1/s1.
What are the key properties of (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one?
(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one has a molecular weight of 319.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one is sourced from PubChem (CID 11415923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).