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

C9H16N2O2 — CID 60915647

IUPACmethyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate
SMILESCOC(=O)CN1CC2CNCC2C1
InChIInChI=1S/C9H16N2O2/c1-13-9(12)6-11-4-7-2-10-3-8(7)5-11/h7-8,10H,2-6H2,1H3
InChIKeyXSRYDGWXBHGKBL-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.69
Rot. Bonds2

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

methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate (PubChem CID 60915647) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate
PubChem CID60915647
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namemethyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate
SMILESCOC(=O)CN1CC2CNCC2C1
InChIInChI=1S/C9H16N2O2/c1-13-9(12)6-11-4-7-2-10-3-8(7)5-11/h7-8,10H,2-6H2,1H3
InChIKeyXSRYDGWXBHGKBL-UHFFFAOYSA-N
XLogP-0.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate?
The IUPAC name of methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate (CID 60915647) is methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate?
The canonical SMILES for methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate is COC(=O)CN1CC2CNCC2C1.
What is the InChIKey of methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate?
The InChIKey is XSRYDGWXBHGKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-13-9(12)6-11-4-7-2-10-3-8(7)5-11/h7-8,10H,2-6H2,1H3.
What are the key properties of methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate?
methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate has a molecular weight of 184.24 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate is sourced from PubChem (CID 60915647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).