formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

C20H32N2O4S — CID 154924164

IUPACformic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)CN1CC2CN(S(C)(=O)=O)CC2(CCc2ccccc2)C1.O=CO
InChIInChI=1S/C19H30N2O2S.CH2O2/c1-16(2)11-20-12-18-13-21(24(3,22)23)15-19(18,14-20)10-9-17-7-5-4-6-8-17;2-1-3/h4-8,16,18H,9-15H2,1-3H3;1H,(H,2,3)
InChIKeyUBDLMPDGSIFGSH-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.17
Rot. Bonds6

About formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 154924164) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Nameformic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID154924164
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Nameformic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)CN1CC2CN(S(C)(=O)=O)CC2(CCc2ccccc2)C1.O=CO
InChIInChI=1S/C19H30N2O2S.CH2O2/c1-16(2)11-20-12-18-13-21(24(3,22)23)15-19(18,14-20)10-9-17-7-5-4-6-8-17;2-1-3/h4-8,16,18H,9-15H2,1-3H3;1H,(H,2,3)
InChIKeyUBDLMPDGSIFGSH-UHFFFAOYSA-N
XLogP2.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 154924164) is formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is CC(C)CN1CC2CN(S(C)(=O)=O)CC2(CCc2ccccc2)C1.O=CO.
What is the InChIKey of formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is UBDLMPDGSIFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S.CH2O2/c1-16(2)11-20-12-18-13-21(24(3,22)23)15-19(18,14-20)10-9-17-7-5-4-6-8-17;2-1-3/h4-8,16,18H,9-15H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 396.55 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-(2-methylpropyl)-5-methylsulfonyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 154924164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).