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

C16H24N2O3 — CID 66242754

IUPACethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CC2CNCC2C1(C)C
InChIInChI=1S/C16H24N2O3/c1-4-20-15(19)12-5-6-21-14(12)10-18-9-11-7-17-8-13(11)16(18,2)3/h5-6,11,13,17H,4,7-10H2,1-3H3
InChIKeyKKLUIOZQMIPVLK-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.89
Rot. Bonds4

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

ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate (PubChem CID 66242754) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate
PubChem CID66242754
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CC2CNCC2C1(C)C
InChIInChI=1S/C16H24N2O3/c1-4-20-15(19)12-5-6-21-14(12)10-18-9-11-7-17-8-13(11)16(18,2)3/h5-6,11,13,17H,4,7-10H2,1-3H3
InChIKeyKKLUIOZQMIPVLK-UHFFFAOYSA-N
XLogP1.89
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate (CID 66242754) is ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CN1CC2CNCC2C1(C)C.
What is the InChIKey of ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate?
The InChIKey is KKLUIOZQMIPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-20-15(19)12-5-6-21-14(12)10-18-9-11-7-17-8-13(11)16(18,2)3/h5-6,11,13,17H,4,7-10H2,1-3H3.
What are the key properties of ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate?
ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate is sourced from PubChem (CID 66242754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).