(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one

C14H12F2N2O5 — CID 129125435

IUPAC(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H12F2N2O5/c1-6-5-22-14(19)18(6)12-8-4-7(13-20-2-3-21-13)9(15)10(16)11(8)23-17-12/h4,6,13H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyBWYDYEKEFNTKOA-LURJTMIESA-N
MW326.26 g/mol
LogP2.50
Rot. Bonds2

About (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 129125435) has the molecular formula C14H12F2N2O5 and a molecular weight of 326.26 g/mol. Its IUPAC name is (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID129125435
Molecular FormulaC14H12F2N2O5
Molecular Weight326.26 g/mol
Exact Mass326.07
IUPAC Name(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H12F2N2O5/c1-6-5-22-14(19)18(6)12-8-4-7(13-20-2-3-21-13)9(15)10(16)11(8)23-17-12/h4,6,13H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyBWYDYEKEFNTKOA-LURJTMIESA-N
XLogP2.50
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-3-[6-(3-fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 118720585
(5S)-3-[6-(3-(18F)fluoropropoxy)-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 118720588
CV9Z9TZ8H5
CID 90293225
(S)-6,7-Difluoro-3-(4-methyl-2-oxooxazolidin-3-yl)benzo[d]isoxazole-5-carbaldehyde
CID 144673300
3-[5-(Methoxymethyl)-6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 9799695
[5-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzo[d]isoxazol-3-yl]-(2-methoxy-ethyl)-carbamic acid tert-butyl ester
CID 67151421
(5R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 90283546
6,7-difluoro-3-[(5R)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 90283646
6,7-Difluoro-3-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)-1,2-benzoxazole-5-carbaldehyde
CID 90283649
(5R)-3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methyl-1,3-oxazolidin-2-one
CID 90283816
(4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one
CID 90283829
(5R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 90283883

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one (CID 129125435) is (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1c1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is BWYDYEKEFNTKOA-LURJTMIESA-N. The full InChI is InChI=1S/C14H12F2N2O5/c1-6-5-22-14(19)18(6)12-8-4-7(13-20-2-3-21-13)9(15)10(16)11(8)23-17-12/h4,6,13H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 326.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 129125435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).