(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one

C13H13NO4S — CID 10956852

IUPAC(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CC=C[C@@H]32)cc1
InChIInChI=1S/C13H13NO4S/c1-9-5-7-10(8-6-9)19(16,17)14-11-3-2-4-12(11)18-13(14)15/h2-3,5-8,11-12H,4H2,1H3/t11-,12+/m0/s1
InChIKeyNMCPSHAFGWDFHZ-NWDGAFQWSA-N
MW279.32 g/mol
LogP1.83
Rot. Bonds2

About (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one

(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one (PubChem CID 10956852) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
PubChem CID10956852
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CC=C[C@@H]32)cc1
InChIInChI=1S/C13H13NO4S/c1-9-5-7-10(8-6-9)19(16,17)14-11-3-2-4-12(11)18-13(14)15/h2-3,5-8,11-12H,4H2,1H3/t11-,12+/m0/s1
InChIKeyNMCPSHAFGWDFHZ-NWDGAFQWSA-N
XLogP1.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one (CID 10956852) is (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CC=C[C@@H]32)cc1.
What is the InChIKey of (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The InChIKey is NMCPSHAFGWDFHZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9-5-7-10(8-6-9)19(16,17)14-11-3-2-4-12(11)18-13(14)15/h2-3,5-8,11-12H,4H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one has a molecular weight of 279.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 10956852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).