tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C20H23N3O2S — CID 66847096

IUPACtert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3cnc(-c4ccccc4)s3)CC2C1
InChIInChI=1S/C20H23N3O2S/c1-20(2,3)25-19(24)23-12-15-10-22(11-16(15)13-23)17-9-21-18(26-17)14-7-5-4-6-8-14/h4-10,16H,11-13H2,1-3H3
InChIKeyGONGQTXKZQJQDV-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 66847096) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID66847096
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Nametert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3cnc(-c4ccccc4)s3)CC2C1
InChIInChI=1S/C20H23N3O2S/c1-20(2,3)25-19(24)23-12-15-10-22(11-16(15)13-23)17-9-21-18(26-17)14-7-5-4-6-8-14/h4-10,16H,11-13H2,1-3H3
InChIKeyGONGQTXKZQJQDV-UHFFFAOYSA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 87177247
tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 67416432
tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66846140
tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate
CID 58547347
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 66847096) is tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(c3cnc(-c4ccccc4)s3)CC2C1.
What is the InChIKey of tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is GONGQTXKZQJQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-20(2,3)25-19(24)23-12-15-10-22(11-16(15)13-23)17-9-21-18(26-17)14-7-5-4-6-8-14/h4-10,16H,11-13H2,1-3H3.
What are the key properties of tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 66847096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).