tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate

C22H26F2N4O4S — CID 14620488

IUPACtert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate
SMILESCCn1c2s[nH]c(=O)c2c(=O)c2c(C)c(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c21
InChIInChI=1S/C22H26F2N4O4S/c1-6-28-16-12(18(29)13-19(30)26-33-20(13)28)10(2)14(23)17(15(16)24)27-8-7-11(9-27)25-21(31)32-22(3,4)5/h11H,6-9H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyYZEOFIBGFOAPKA-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate (PubChem CID 14620488) has the molecular formula C22H26F2N4O4S and a molecular weight of 480.54 g/mol. Its IUPAC name is tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate
PubChem CID14620488
Molecular FormulaC22H26F2N4O4S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Nametert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate
SMILESCCn1c2s[nH]c(=O)c2c(=O)c2c(C)c(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c21
InChIInChI=1S/C22H26F2N4O4S/c1-6-28-16-12(18(29)13-19(30)26-33-20(13)28)10(2)14(23)17(15(16)24)27-8-7-11(9-27)25-21(31)32-22(3,4)5/h11H,6-9H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyYZEOFIBGFOAPKA-UHFFFAOYSA-N
XLogP3.61
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

1-ethyl-6-fluoro-8-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14773872
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10623834
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 86607131
ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151426829
[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid
CID 154222173
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
8-chloro-6-fluoro-1-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 54094175
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate (CID 14620488) is tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate is CCn1c2s[nH]c(=O)c2c(=O)c2c(C)c(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)c(F)c21.
What is the InChIKey of tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is YZEOFIBGFOAPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O4S/c1-6-28-16-12(18(29)13-19(30)26-33-20(13)28)10(2)14(23)17(15(16)24)27-8-7-11(9-27)25-21(31)32-22(3,4)5/h11H,6-9H2,1-5H3,(H,25,31)(H,26,30).
What are the key properties of tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 480.54 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 14620488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).