2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate

C21H29F3N2O4 — CID 126574162

IUPAC2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)F.O=C(O)CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C15H20N2O2.C6H9F3O2/c18-15(19)11-17-9-13-7-16(8-14(13)10-17)6-12-4-2-1-3-5-12;1-5(2,3)11-4(10)6(7,8)9/h1-5,13-14H,6-11H2,(H,18,19);1-3H3/t13-,14+;
InChIKeyFBTBOVVERLDCME-KAECKJJSSA-N
MW430.47 g/mol
LogP3.03
Rot. Bonds4

About 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate

2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate (PubChem CID 126574162) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate
PubChem CID126574162
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)F.O=C(O)CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C15H20N2O2.C6H9F3O2/c18-15(19)11-17-9-13-7-16(8-14(13)10-17)6-12-4-2-1-3-5-12;1-5(2,3)11-4(10)6(7,8)9/h1-5,13-14H,6-11H2,(H,18,19);1-3H3/t13-,14+;
InChIKeyFBTBOVVERLDCME-KAECKJJSSA-N
XLogP3.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate (CID 126574162) is 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate is CC(C)(C)OC(=O)C(F)(F)F.O=C(O)CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate?
The InChIKey is FBTBOVVERLDCME-KAECKJJSSA-N. The full InChI is InChI=1S/C15H20N2O2.C6H9F3O2/c18-15(19)11-17-9-13-7-16(8-14(13)10-17)6-12-4-2-1-3-5-12;1-5(2,3)11-4(10)6(7,8)9/h1-5,13-14H,6-11H2,(H,18,19);1-3H3/t13-,14+;.
What are the key properties of 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate?
2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate has a molecular weight of 430.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 126574162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).