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

C15H28N2O2 — CID 83049959

IUPACethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CC2CNCC2C1CC
InChIInChI=1S/C15H28N2O2/c1-4-7-14(15(18)19-6-3)17-10-11-8-16-9-12(11)13(17)5-2/h11-14,16H,4-10H2,1-3H3
InChIKeyBJMPWSJKHNKKBL-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.65
Rot. Bonds6

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

ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate (PubChem CID 83049959) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate
PubChem CID83049959
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nameethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CC2CNCC2C1CC
InChIInChI=1S/C15H28N2O2/c1-4-7-14(15(18)19-6-3)17-10-11-8-16-9-12(11)13(17)5-2/h11-14,16H,4-10H2,1-3H3
InChIKeyBJMPWSJKHNKKBL-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate?
The IUPAC name of ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate (CID 83049959) is ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate.
What is the SMILES notation for ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate?
The canonical SMILES for ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate is CCCC(C(=O)OCC)N1CC2CNCC2C1CC.
What is the InChIKey of ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate?
The InChIKey is BJMPWSJKHNKKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-4-7-14(15(18)19-6-3)17-10-11-8-16-9-12(11)13(17)5-2/h11-14,16H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate?
ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate has a molecular weight of 268.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoate is sourced from PubChem (CID 83049959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).