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

C13H18ClNO2 — CID 135045174

IUPAC(3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one
SMILESC=CCN1C[C@@H]2CC(CCl)C[C@]2(C(C)=O)C1=O
InChIInChI=1S/C13H18ClNO2/c1-3-4-15-8-11-5-10(7-14)6-13(11,9(2)16)12(15)17/h3,10-11H,1,4-8H2,2H3/t10?,11-,13+/m0/s1
InChIKeySXJSHQXVXUSCCU-QMDRTORHSA-N
MW255.74 g/mol
LogP1.86
Rot. Bonds4

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

(3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one (PubChem CID 135045174) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one
PubChem CID135045174
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one
SMILESC=CCN1C[C@@H]2CC(CCl)C[C@]2(C(C)=O)C1=O
InChIInChI=1S/C13H18ClNO2/c1-3-4-15-8-11-5-10(7-14)6-13(11,9(2)16)12(15)17/h3,10-11H,1,4-8H2,2H3/t10?,11-,13+/m0/s1
InChIKeySXJSHQXVXUSCCU-QMDRTORHSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one (CID 135045174) is (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one is C=CCN1C[C@@H]2CC(CCl)C[C@]2(C(C)=O)C1=O.
What is the InChIKey of (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
The InChIKey is SXJSHQXVXUSCCU-QMDRTORHSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-15-8-11-5-10(7-14)6-13(11,9(2)16)12(15)17/h3,10-11H,1,4-8H2,2H3/t10?,11-,13+/m0/s1.
What are the key properties of (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
(3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one has a molecular weight of 255.74 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-acetyl-5-(chloromethyl)-2-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-one is sourced from PubChem (CID 135045174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).