3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one

C18H20FNO3 — CID 16751955

IUPAC3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESC=C1[C@@H](C)C[C@H](C(=O)N2CCOC2=O)[C@@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C18H20FNO3/c1-11-10-14(17(21)20-8-9-23-18(20)22)15(16(19)12(11)2)13-6-4-3-5-7-13/h3-7,11,14-16H,2,8-10H2,1H3/t11-,14-,15+,16-/m0/s1
InChIKeyQGRSPNXIVGSNER-KSYCFECVSA-N
MW317.36 g/mol
LogP3.30
Rot. Bonds2

About 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one

3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (PubChem CID 16751955) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
PubChem CID16751955
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESC=C1[C@@H](C)C[C@H](C(=O)N2CCOC2=O)[C@@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C18H20FNO3/c1-11-10-14(17(21)20-8-9-23-18(20)22)15(16(19)12(11)2)13-6-4-3-5-7-13/h3-7,11,14-16H,2,8-10H2,1H3/t11-,14-,15+,16-/m0/s1
InChIKeyQGRSPNXIVGSNER-KSYCFECVSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-oxo-4-phenyl-1-pyrrolidinecarboxylate
CID 2843063
3-(6-Phenylhexanoyl) oxazolidin-2-one
CID 101746948
3-[6-(4-Methylphenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 132141138
3-[6-(3-Methylphenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 132141223
3-[6-[3-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145976181
3-[5-(4-Fluorophenyl)pentanoyl]-1,3-oxazolidin-2-one
CID 71098231
3-[6-(3-Fluorophenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 132141210
3-(4-Isopropylphenyl)-1-morpholinopropan-1-one
CID 16725066
3-[6-(3-Iodophenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 145965726
3-[6-[4-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145970283
3-[6-(6-Fluoronaphthalen-2-yl)hexanoyl]-1,3-oxazolidin-2-one
CID 132155638
3-(6-Naphthalen-2-ylhexanoyl)-1,3-oxazolidin-2-one
CID 132141179

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (CID 16751955) is 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is C=C1[C@@H](C)C[C@H](C(=O)N2CCOC2=O)[C@@H](c2ccccc2)[C@H]1F.
What is the InChIKey of 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The InChIKey is QGRSPNXIVGSNER-KSYCFECVSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-11-10-14(17(21)20-8-9-23-18(20)22)15(16(19)12(11)2)13-6-4-3-5-7-13/h3-7,11,14-16H,2,8-10H2,1H3/t11-,14-,15+,16-/m0/s1.
What are the key properties of 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one has a molecular weight of 317.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3R,5S)-3-fluoro-5-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 16751955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).