tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate

C17H20FN3O4S — CID 142967147

IUPACtert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(N2C[C@H](CN=C=S)OC2=O)cc1F
InChIInChI=1S/C17H20FN3O4S/c1-17(2,3)25-15(22)20(4)14-6-5-11(7-13(14)18)21-9-12(8-19-10-26)24-16(21)23/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyJSNPNXZSJGZSBS-LBPRGKRZSA-N
MW381.43 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate

tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate (PubChem CID 142967147) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate
PubChem CID142967147
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Nametert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(N2C[C@H](CN=C=S)OC2=O)cc1F
InChIInChI=1S/C17H20FN3O4S/c1-17(2,3)25-15(22)20(4)14-6-5-11(7-13(14)18)21-9-12(8-19-10-26)24-16(21)23/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyJSNPNXZSJGZSBS-LBPRGKRZSA-N
XLogP3.62
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 10617839
[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium
CID 142236789
tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate
CID 59531555
tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate
CID 70891592
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
tert-butyl N-[[(5S)-3-[4-[4-[(5S)-5-[(dimethylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 10053177
tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 11545161
3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 22943614
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
[(5R)-3-[4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 89083118
azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 158881341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate (CID 142967147) is tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(N2C[C@H](CN=C=S)OC2=O)cc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate?
The InChIKey is JSNPNXZSJGZSBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-17(2,3)25-15(22)20(4)14-6-5-11(7-13(14)18)21-9-12(8-19-10-26)24-16(21)23/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate?
tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate has a molecular weight of 381.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 142967147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).