tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C21H27ClN2O5 — CID 99802382

IUPACtert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)C[C@H]2C1
InChIInChI=1S/C21H27ClN2O5/c1-21(2,3)29-20(26)24-11-14-9-23(10-15(14)12-24)18(25)8-13-6-16(22)19-17(7-13)27-4-5-28-19/h6-7,14-15H,4-5,8-12H2,1-3H3/t14-,15+
InChIKeyBTTOLKAVQXJMCF-GASCZTMLSA-N
MW422.91 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 99802382) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID99802382
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Nametert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)C[C@H]2C1
InChIInChI=1S/C21H27ClN2O5/c1-21(2,3)29-20(26)24-11-14-9-23(10-15(14)12-24)18(25)8-13-6-16(22)19-17(7-13)27-4-5-28-19/h6-7,14-15H,4-5,8-12H2,1-3H3/t14-,15+
InChIKeyBTTOLKAVQXJMCF-GASCZTMLSA-N
XLogP2.98
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 99802382) is tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is BTTOLKAVQXJMCF-GASCZTMLSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-21(2,3)29-20(26)24-11-14-9-23(10-15(14)12-24)18(25)8-13-6-16(22)19-17(7-13)27-4-5-28-19/h6-7,14-15H,4-5,8-12H2,1-3H3/t14-,15+.
What are the key properties of tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 99802382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).