tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C17H24Cl2N4O2 — CID 155454969

IUPACtert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3Cl)C[C@@]2(C)C1
InChIInChI=1S/C17H24Cl2N4O2/c1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(18)6-20-13(19)21-12/h6H,7-10H2,1-5H3/t16-,17+
InChIKeyCBWLOUCLBYPCKD-CALCHBBNSA-N
MW387.31 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155454969) has the molecular formula C17H24Cl2N4O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155454969
Molecular FormulaC17H24Cl2N4O2
Molecular Weight387.31 g/mol
Exact Mass386.13
IUPAC Nametert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3Cl)C[C@@]2(C)C1
InChIInChI=1S/C17H24Cl2N4O2/c1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(18)6-20-13(19)21-12/h6H,7-10H2,1-5H3/t16-,17+
InChIKeyCBWLOUCLBYPCKD-CALCHBBNSA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

[(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
CID 155454976
2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 165056710
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155683213
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 159441699
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 159519606
tert-butyl 6-[(2,4-dichloropyrimidin-5-yl)methyl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
CID 170969866
tert-butyl 6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 132850081
tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 171661211
tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 129011305

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155454969) is tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3Cl)C[C@@]2(C)C1.
What is the InChIKey of tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is CBWLOUCLBYPCKD-CALCHBBNSA-N. The full InChI is InChI=1S/C17H24Cl2N4O2/c1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(18)6-20-13(19)21-12/h6H,7-10H2,1-5H3/t16-,17+.
What are the key properties of tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 387.31 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155454969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).