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

C10H18N2O2 — CID 97053910

IUPACethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate
SMILESCCOC(=O)CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-2-14-10(13)7-12-5-8-3-11-4-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+
InChIKeyATGQXFOARQKSSR-DTORHVGOSA-N
MW198.27 g/mol
LogP-0.30
Rot. Bonds3

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

ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate (PubChem CID 97053910) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate
PubChem CID97053910
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate
SMILESCCOC(=O)CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-2-14-10(13)7-12-5-8-3-11-4-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+
InChIKeyATGQXFOARQKSSR-DTORHVGOSA-N
XLogP-0.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate with MolForge

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Related Compounds

methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate
CID 60915647
ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
CID 114042473
ethyl 2-[3-(2-methylpropanoyl)azetidin-1-yl]acetate
CID 155207621
ethyl 2-(3-methylpiperazin-1-yl)acetate
CID 65450169
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride
CID 164544768
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2-methylbutan-2-yl)acetamide
CID 60916171
ethyl 2-(azocan-1-yl)acetate
CID 25219274
ethyl 2-(3-ethylpyrrolidin-1-yl)acetate
CID 115688617
ethyl 2-(4-cyclohexylpiperidin-1-yl)acetate
CID 142887081
ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
CID 66209139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate (CID 97053910) is ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate is CCOC(=O)CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate?
The InChIKey is ATGQXFOARQKSSR-DTORHVGOSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-14-10(13)7-12-5-8-3-11-4-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+.
What are the key properties of ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate?
ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate has a molecular weight of 198.27 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate is sourced from PubChem (CID 97053910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).