tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate

C29H28FN3O5S — CID 118678014

IUPACtert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cccc(S(=O)(=O)c3ccccc3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C29H28FN3O5S/c1-29(2,3)38-28(35)32-17-9-15-23(32)26-31-22-14-8-16-24(39(36,37)21-12-5-4-6-13-21)25(22)27(34)33(26)20-11-7-10-19(30)18-20/h4-8,10-14,16,18,23H,9,15,17H2,1-3H3/t23-/m0/s1
InChIKeyNYRNOCAIGDKSBW-QHCPKHFHSA-N
MW549.62 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118678014) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
PubChem CID118678014
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Nametert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cccc(S(=O)(=O)c3ccccc3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C29H28FN3O5S/c1-29(2,3)38-28(35)32-17-9-15-23(32)26-31-22-14-8-16-24(39(36,37)21-12-5-4-6-13-21)25(22)27(34)33(26)20-11-7-10-19(30)18-20/h4-8,10-14,16,18,23H,9,15,17H2,1-3H3/t23-/m0/s1
InChIKeyNYRNOCAIGDKSBW-QHCPKHFHSA-N
XLogP5.43
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118677937
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
CID 175123313
tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 118571802
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
CID 118677620
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid
CID 118677826
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
CID 78323841
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate (CID 118678014) is tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cccc(S(=O)(=O)c3ccccc3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NYRNOCAIGDKSBW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-29(2,3)38-28(35)32-17-9-15-23(32)26-31-22-14-8-16-24(39(36,37)21-12-5-4-6-13-21)25(22)27(34)33(26)20-11-7-10-19(30)18-20/h4-8,10-14,16,18,23H,9,15,17H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118678014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).