(3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one

C18H23NO3S — CID 146276986

IUPAC(3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESC=CCC1C(=O)C[C@@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C18H23NO3S/c1-4-5-15-16-11-19(12-18(16,3)10-17(15)20)23(21,22)14-8-6-13(2)7-9-14/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15?,16-,18-/m0/s1
InChIKeyKHQXKJAOHBCRMD-YLGOGADGSA-N
MW333.45 g/mol
LogP2.79
Rot. Bonds4

About (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one

(3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (PubChem CID 146276986) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
PubChem CID146276986
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESC=CCC1C(=O)C[C@@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C18H23NO3S/c1-4-5-15-16-11-19(12-18(16,3)10-17(15)20)23(21,22)14-8-6-13(2)7-9-14/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15?,16-,18-/m0/s1
InChIKeyKHQXKJAOHBCRMD-YLGOGADGSA-N
XLogP2.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (CID 146276986) is (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is C=CCC1C(=O)C[C@@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12.
What is the InChIKey of (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The InChIKey is KHQXKJAOHBCRMD-YLGOGADGSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-4-5-15-16-11-19(12-18(16,3)10-17(15)20)23(21,22)14-8-6-13(2)7-9-14/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15?,16-,18-/m0/s1.
What are the key properties of (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
(3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one has a molecular weight of 333.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-6-prop-2-enyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 146276986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).