ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate

C14H26N2O2 — CID 66209139

IUPACethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC2CNCC2C1CC
InChIInChI=1S/C14H26N2O2/c1-4-13-12-8-15-7-11(12)9-16(13)10(3)6-14(17)18-5-2/h10-13,15H,4-9H2,1-3H3
InChIKeyPTBDFCWPWDXLEB-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.26
Rot. Bonds5

About ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate

ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate (PubChem CID 66209139) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
PubChem CID66209139
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nameethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC2CNCC2C1CC
InChIInChI=1S/C14H26N2O2/c1-4-13-12-8-15-7-11(12)9-16(13)10(3)6-14(17)18-5-2/h10-13,15H,4-9H2,1-3H3
InChIKeyPTBDFCWPWDXLEB-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The IUPAC name of ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate (CID 66209139) is ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate.
What is the SMILES notation for ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The canonical SMILES for ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate is CCOC(=O)CC(C)N1CC2CNCC2C1CC.
What is the InChIKey of ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The InChIKey is PTBDFCWPWDXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-4-13-12-8-15-7-11(12)9-16(13)10(3)6-14(17)18-5-2/h10-13,15H,4-9H2,1-3H3.
What are the key properties of ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate has a molecular weight of 254.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate is sourced from PubChem (CID 66209139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).