tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate

C24H25F2N3O5S — CID 118677937

IUPACtert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C24H25F2N3O5S/c1-24(2,3)34-23(31)28-13-7-11-17(28)21-27-16-10-6-12-18(35(4,32)33)19(16)22(30)29(21)20-14(25)8-5-9-15(20)26/h5-6,8-10,12,17H,7,11,13H2,1-4H3
InChIKeyBYIJWEABLJPZAH-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118677937) has the molecular formula C24H25F2N3O5S and a molecular weight of 505.54 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
PubChem CID118677937
Molecular FormulaC24H25F2N3O5S
Molecular Weight505.54 g/mol
Exact Mass505.15
IUPAC Nametert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C24H25F2N3O5S/c1-24(2,3)34-23(31)28-13-7-11-17(28)21-27-16-10-6-12-18(35(4,32)33)19(16)22(30)29(21)20-14(25)8-5-9-15(20)26/h5-6,8-10,12,17H,7,11,13H2,1-4H3
InChIKeyBYIJWEABLJPZAH-UHFFFAOYSA-N
XLogP4.14
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118678014
tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate
CID 140810104
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 126511190
tert-butyl 2-(2-cyclopropylsulfonylpyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 175474084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate (CID 118677937) is tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BYIJWEABLJPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O5S/c1-24(2,3)34-23(31)28-13-7-11-17(28)21-27-16-10-6-12-18(35(4,32)33)19(16)22(30)29(21)20-14(25)8-5-9-15(20)26/h5-6,8-10,12,17H,7,11,13H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 505.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118677937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).