(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C17H23FN2O5 — CID 59754129

IUPAC(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCOC1(OC)CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2)CC1F
InChIInChI=1S/C17H23FN2O5/c1-23-17(24-2)7-8-19(10-15(17)18)12-3-5-13(6-4-12)20-9-14(11-21)25-16(20)22/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15?/m1/s1
InChIKeyISHMCSLLNXISOX-GICMACPYSA-N
MW354.38 g/mol
LogP1.54
Rot. Bonds5

About (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 59754129) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID59754129
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Name(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCOC1(OC)CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2)CC1F
InChIInChI=1S/C17H23FN2O5/c1-23-17(24-2)7-8-19(10-15(17)18)12-3-5-13(6-4-12)20-9-14(11-21)25-16(20)22/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15?/m1/s1
InChIKeyISHMCSLLNXISOX-GICMACPYSA-N
XLogP1.54
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 69313146
5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 69311940
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
5-(hydroxymethyl)-3-[4-(methoxyamino)phenyl]-1,3-oxazolidin-2-one
CID 143663891
4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoic acid
CID 117063705
(5R)-3-(4-acetylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 15591327
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
5-(hydroxymethyl)-3-(4-methylsulfinylphenyl)-1,3-oxazolidin-2-one
CID 13038088
(5R)-5-(hydroxymethyl)-3-pyridin-4-yl-1,3-oxazolidin-2-one
CID 115056906
1-[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441457
2-[(5R)-3-[4-(3,3-difluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonate
CID 86591701
(5R)-5-(hydroxymethyl)-3-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 11109337

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 59754129) is (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is COC1(OC)CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2)CC1F.
What is the InChIKey of (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is ISHMCSLLNXISOX-GICMACPYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-23-17(24-2)7-8-19(10-15(17)18)12-3-5-13(6-4-12)20-9-14(11-21)25-16(20)22/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15?/m1/s1.
What are the key properties of (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 354.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59754129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).