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

C18H20FN3O3 — CID 59754158

IUPAC(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C(C)=C1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1
InChIInChI=1S/C18H20FN3O3/c1-12(20-2)13-5-7-21(8-6-13)17-4-3-14(9-16(17)19)22-10-15(11-23)25-18(22)24/h3-4,9,15,23H,5-8,10-11H2,1H3/t15-/m1/s1
InChIKeyDGGINSURPFGNGH-OAHLLOKOSA-N
MW345.37 g/mol
LogP2.94
Rot. Bonds3

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

(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 59754158) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID59754158
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C(C)=C1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1
InChIInChI=1S/C18H20FN3O3/c1-12(20-2)13-5-7-21(8-6-13)17-4-3-14(9-16(17)19)22-10-15(11-23)25-18(22)24/h3-4,9,15,23H,5-8,10-11H2,1H3/t15-/m1/s1
InChIKeyDGGINSURPFGNGH-OAHLLOKOSA-N
XLogP2.94
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59754063
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 162135714
(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 91016605
3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70196444
2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59753980
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 59754158) is (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is [C-]#[N+]C(C)=C1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is DGGINSURPFGNGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12(20-2)13-5-7-21(8-6-13)17-4-3-14(9-16(17)19)22-10-15(11-23)25-18(22)24/h3-4,9,15,23H,5-8,10-11H2,1H3/t15-/m1/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 345.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59754158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).