methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate

C17H24N2O2 — CID 66209361

IUPACmethyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-17(2)15-9-18-8-14(15)11-19(17)10-12-4-6-13(7-5-12)16(20)21-3/h4-7,14-15,18H,8-11H2,1-3H3
InChIKeyHKBZSRXXFPCYCV-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.90
Rot. Bonds3

About methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate

methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate (PubChem CID 66209361) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate
PubChem CID66209361
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-17(2)15-9-18-8-14(15)11-19(17)10-12-4-6-13(7-5-12)16(20)21-3/h4-7,14-15,18H,8-11H2,1-3H3
InChIKeyHKBZSRXXFPCYCV-UHFFFAOYSA-N
XLogP1.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate with MolForge

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Related Compounds

4,4-dimethyl-5-(pyridin-4-ylmethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243738
5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-methoxyphenol
CID 66210329
5-[(4-methoxy-3-methylphenyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208208
4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208783
ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate
CID 66242754
5-[(5-ethylfuran-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242300
5-[(2-ethylphenyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209948
2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol
CID 66241881
5-[(6-methoxy-2-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242344
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 82870404

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate (CID 66209361) is methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate is COC(=O)c1ccc(CN2CC3CNCC3C2(C)C)cc1.
What is the InChIKey of methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate?
The InChIKey is HKBZSRXXFPCYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2)15-9-18-8-14(15)11-19(17)10-12-4-6-13(7-5-12)16(20)21-3/h4-7,14-15,18H,8-11H2,1-3H3.
What are the key properties of methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate?
methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate has a molecular weight of 288.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate is sourced from PubChem (CID 66209361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).