tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C23H27Cl2N5O3 — CID 67265860

IUPACtert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3cncc(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)C[C@@H]2C1
InChIInChI=1S/C23H27Cl2N5O3/c1-23(2,3)33-22(32)30-12-15-10-29(11-16(15)13-30)20-9-26-8-19(28-20)21(31)27-7-14-4-5-17(24)18(25)6-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,27,31)/t15-,16+
InChIKeyMHCXSZFRHCEJTM-IYBDPMFKSA-N
MW492.41 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 67265860) has the molecular formula C23H27Cl2N5O3 and a molecular weight of 492.41 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID67265860
Molecular FormulaC23H27Cl2N5O3
Molecular Weight492.41 g/mol
Exact Mass491.15
IUPAC Nametert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3cncc(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)C[C@@H]2C1
InChIInChI=1S/C23H27Cl2N5O3/c1-23(2,3)33-22(32)30-12-15-10-29(11-16(15)13-30)20-9-26-8-19(28-20)21(31)27-7-14-4-5-17(24)18(25)6-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,27,31)/t15-,16+
InChIKeyMHCXSZFRHCEJTM-IYBDPMFKSA-N
XLogP4.02
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-2-[6-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 67265482
tert-butyl 1-[6-[(2-methylphenyl)methylcarbamoyl]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 67265814
tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 146388370
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 87621908
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238808
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87137572
tert-butyl 4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 118313605

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 67265860) is tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3cncc(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is MHCXSZFRHCEJTM-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H27Cl2N5O3/c1-23(2,3)33-22(32)30-12-15-10-29(11-16(15)13-30)20-9-26-8-19(28-20)21(31)27-7-14-4-5-17(24)18(25)6-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,27,31)/t15-,16+.
What are the key properties of tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 67265860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).