[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate

C19H25FN2O8S — CID 69355344

IUPAC[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate
SMILESCC(=O)OCOC(=O)NC[C@H]1CN(c2ccc(C3CCS(O)(O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H25FN2O8S/c1-12(23)28-11-29-18(24)21-9-15-10-22(19(25)30-15)14-2-3-16(17(20)8-14)13-4-6-31(26,27)7-5-13/h2-3,8,13,15,26-27H,4-7,9-11H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyMRQCTAJMHMMHLK-HNNXBMFYSA-N
MW460.48 g/mol
LogP3.03
Rot. Bonds6

About [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate

[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate (PubChem CID 69355344) has the molecular formula C19H25FN2O8S and a molecular weight of 460.48 g/mol. Its IUPAC name is [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate.

Molecular Properties

Compound Name[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate
PubChem CID69355344
Molecular FormulaC19H25FN2O8S
Molecular Weight460.48 g/mol
Exact Mass460.13
IUPAC Name[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate
SMILESCC(=O)OCOC(=O)NC[C@H]1CN(c2ccc(C3CCS(O)(O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H25FN2O8S/c1-12(23)28-11-29-18(24)21-9-15-10-22(19(25)30-15)14-2-3-16(17(20)8-14)13-4-6-31(26,27)7-5-13/h2-3,8,13,15,26-27H,4-7,9-11H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyMRQCTAJMHMMHLK-HNNXBMFYSA-N
XLogP3.03
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid
CID 69391844
N-[[(5S)-3-[3-fluoro-4-[(1R,3S)-3-hydroxy-4-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994588
N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22140934
N-[[(5S)-3-[3-fluoro-4-[(1R)-4-hydroxy-3-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91299786
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 20671340
dimethylphosphane;N-[[(5S)-3-[3-fluoro-4-(4-hydroxycyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-(4-oxocyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 161488217
[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11238923
benzyl 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidine-1-carboxylate
CID 54088345
[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate
CID 11203844

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate?
The IUPAC name of [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate (CID 69355344) is [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate.
What is the SMILES notation for [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate?
The canonical SMILES for [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate is CC(=O)OCOC(=O)NC[C@H]1CN(c2ccc(C3CCS(O)(O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate?
The InChIKey is MRQCTAJMHMMHLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25FN2O8S/c1-12(23)28-11-29-18(24)21-9-15-10-22(19(25)30-15)14-2-3-16(17(20)8-14)13-4-6-31(26,27)7-5-13/h2-3,8,13,15,26-27H,4-7,9-11H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate?
[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate has a molecular weight of 460.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate is sourced from PubChem (CID 69355344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).