[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride

C12H21ClN2O2 — CID 120660109

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride
SMILESCCOC1CC1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-2-16-11-3-10(11)12(15)14-6-8-4-13-5-9(8)7-14;/h8-11,13H,2-7H2,1H3;1H/t8-,9+,10?,11?;
InChIKeyIZBAAWZDRQYWHE-NYLBFTITSA-N
MW260.76 g/mol
LogP0.51
Rot. Bonds3

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride (PubChem CID 120660109) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride
PubChem CID120660109
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride
SMILESCCOC1CC1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-2-16-11-3-10(11)12(15)14-6-8-4-13-5-9(8)7-14;/h8-11,13H,2-7H2,1H3;1H/t8-,9+,10?,11?;
InChIKeyIZBAAWZDRQYWHE-NYLBFTITSA-N
XLogP0.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride (CID 120660109) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride is CCOC1CC1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride?
The InChIKey is IZBAAWZDRQYWHE-NYLBFTITSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c1-2-16-11-3-10(11)12(15)14-6-8-4-13-5-9(8)7-14;/h8-11,13H,2-7H2,1H3;1H/t8-,9+,10?,11?;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone;hydrochloride is sourced from PubChem (CID 120660109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).