[(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate

C14H23NO5S — CID 121380415

IUPAC[(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate
SMILESCCC(=O)CC(=O)N1C[C@H]2CC(COS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C14H23NO5S/c1-3-13(16)6-14(17)15-7-11-4-10(5-12(11)8-15)9-20-21(2,18)19/h10-12H,3-9H2,1-2H3/t10?,11-,12+
InChIKeyPTYVAZMXEFFQQE-YOGCLGLASA-N
MW317.41 g/mol
LogP0.82
Rot. Bonds6

About [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate

[(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate (PubChem CID 121380415) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate
PubChem CID121380415
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name[(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate
SMILESCCC(=O)CC(=O)N1C[C@H]2CC(COS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C14H23NO5S/c1-3-13(16)6-14(17)15-7-11-4-10(5-12(11)8-15)9-20-21(2,18)19/h10-12H,3-9H2,1-2H3/t10?,11-,12+
InChIKeyPTYVAZMXEFFQQE-YOGCLGLASA-N
XLogP0.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate?
The IUPAC name of [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate (CID 121380415) is [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate?
The canonical SMILES for [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate is CCC(=O)CC(=O)N1C[C@H]2CC(COS(C)(=O)=O)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate?
The InChIKey is PTYVAZMXEFFQQE-YOGCLGLASA-N. The full InChI is InChI=1S/C14H23NO5S/c1-3-13(16)6-14(17)15-7-11-4-10(5-12(11)8-15)9-20-21(2,18)19/h10-12H,3-9H2,1-2H3/t10?,11-,12+.
What are the key properties of [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate?
[(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate has a molecular weight of 317.41 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(3-oxopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 121380415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).