4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H24N2O3S — CID 66210467

IUPAC4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)CCCOC
InChIInChI=1S/C12H24N2O3S/c1-3-12-11-8-13-7-10(11)9-14(12)18(15,16)6-4-5-17-2/h10-13H,3-9H2,1-2H3
InChIKeyCDQVSTBTQHGJLB-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.28
Rot. Bonds6

About 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210467) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210467
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)CCCOC
InChIInChI=1S/C12H24N2O3S/c1-3-12-11-8-13-7-10(11)9-14(12)18(15,16)6-4-5-17-2/h10-13H,3-9H2,1-2H3
InChIKeyCDQVSTBTQHGJLB-UHFFFAOYSA-N
XLogP0.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210467) is 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)CCCOC.
What is the InChIKey of 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CDQVSTBTQHGJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-12-11-8-13-7-10(11)9-14(12)18(15,16)6-4-5-17-2/h10-13H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 276.40 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-methoxypropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).