(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one

C21H21FN2O3 — CID 101127817

IUPAC(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N([C@@H]2CC(c3ccc(F)cc3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H21FN2O3/c1-21(2)18(12-14-6-4-3-5-7-14)24(20(25)26-21)19-13-17(23-27-19)15-8-10-16(22)11-9-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyCBJWDXJKIVIFMZ-OALUTQOASA-N
MW368.41 g/mol
LogP4.12
Rot. Bonds4

About (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 101127817) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID101127817
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N([C@@H]2CC(c3ccc(F)cc3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H21FN2O3/c1-21(2)18(12-14-6-4-3-5-7-14)24(20(25)26-21)19-13-17(23-27-19)15-8-10-16(22)11-9-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyCBJWDXJKIVIFMZ-OALUTQOASA-N
XLogP4.12
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 15537175
(4S)-3-[(5E)-5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 46932815
3-[5-(4-Fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 75242276
(4S)-3-[(5Z)-5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 88555386
(4S)-3-[5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 123534943
(4S)-4-benzyl-3-[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 139911581
(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 139911622
[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-[(3R,4R)-3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylidene]cobalt
CID 143402020
4-Benzyl-3-[6-(4-fluorophenyl)hexan-2-yl]-1,3-oxazolidin-2-one
CID 143671676
Tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 154631027
(4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one
CID 155322814
tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 155618889

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 101127817) is (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N([C@@H]2CC(c3ccc(F)cc3)=NO2)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is CBJWDXJKIVIFMZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-21(2)18(12-14-6-4-3-5-7-14)24(20(25)26-21)19-13-17(23-27-19)15-8-10-16(22)11-9-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 368.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101127817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).