(4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C18H22FNO5 — CID 11068124

IUPAC(4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H22FNO5/c1-11-15(12-7-5-4-6-8-12)24-17(22)20(11)16(21)14(19)9-13-10-23-18(2,3)25-13/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14-,15-/m0/s1
InChIKeyRYZROJAEXPFNKZ-MXAVVETBSA-N
MW351.37 g/mol
LogP2.97
Rot. Bonds4

About (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11068124) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11068124
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name(4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H22FNO5/c1-11-15(12-7-5-4-6-8-12)24-17(22)20(11)16(21)14(19)9-13-10-23-18(2,3)25-13/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14-,15-/m0/s1
InChIKeyRYZROJAEXPFNKZ-MXAVVETBSA-N
XLogP2.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 122223738
tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135062076
(4R,5S)-3-butanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11118383
2-[2-(4-Methoxymethyl-[1,3]dioxolan-2-yl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 44458556
(4S,5R)-3-[(2S)-2-fluoro-3-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10826523
(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493
(4R,5S)-3-[(2R)-2-fluoro-2-phenylacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15402825
(4R,5S)-3-[(2R)-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15402826
ethyl (3R,4R)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
CID 15721031
(4S,5R)-3-(2-fluoroacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 125475916
ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
CID 134905124
(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 134905357

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 11068124) is (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)C[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is RYZROJAEXPFNKZ-MXAVVETBSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-11-15(12-7-5-4-6-8-12)24-17(22)20(11)16(21)14(19)9-13-10-23-18(2,3)25-13/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14-,15-/m0/s1.
What are the key properties of (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 351.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11068124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).