methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C19H26FN3O4S — CID 126494418

IUPACmethyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2ccc(N3C(C)CCC3CSC)c(F)c2)C(=O)O1
InChIInChI=1S/C19H26FN3O4S/c1-12-4-5-14(11-28-3)23(12)17-7-6-13(8-16(17)20)22-10-15(27-19(22)25)9-21-18(24)26-2/h6-8,12,14-15H,4-5,9-11H2,1-3H3,(H,21,24)
InChIKeyNWORCVKJOBNQLQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.23
Rot. Bonds6

About methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 126494418) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID126494418
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Namemethyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2ccc(N3C(C)CCC3CSC)c(F)c2)C(=O)O1
InChIInChI=1S/C19H26FN3O4S/c1-12-4-5-14(11-28-3)23(12)17-7-6-13(8-16(17)20)22-10-15(27-19(22)25)9-21-18(24)26-2/h6-8,12,14-15H,4-5,9-11H2,1-3H3,(H,21,24)
InChIKeyNWORCVKJOBNQLQ-UHFFFAOYSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 140880981
methyl N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 58610310
methyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
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methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate
CID 70197333
methyl N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 75096338
methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11583499
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126496057

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 126494418) is methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NCC1CN(c2ccc(N3C(C)CCC3CSC)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is NWORCVKJOBNQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4S/c1-12-4-5-14(11-28-3)23(12)17-7-6-13(8-16(17)20)22-10-15(27-19(22)25)9-21-18(24)26-2/h6-8,12,14-15H,4-5,9-11H2,1-3H3,(H,21,24).
What are the key properties of methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[3-fluoro-4-[2-methyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 126494418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).