(3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one

C11H16ClNO2 — CID 102359685

IUPAC(3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](CCl)[C@@](C)(C(C)=O)C1=O
InChIInChI=1S/C11H16ClNO2/c1-4-5-13-7-9(6-12)11(3,8(2)14)10(13)15/h4,9H,1,5-7H2,2-3H3/t9-,11+/m0/s1
InChIKeyDWKWLHNKSDFMCS-GXSJLCMTSA-N
MW229.71 g/mol
LogP1.46
Rot. Bonds4

About (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one

(3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one (PubChem CID 102359685) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one
PubChem CID102359685
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name(3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](CCl)[C@@](C)(C(C)=O)C1=O
InChIInChI=1S/C11H16ClNO2/c1-4-5-13-7-9(6-12)11(3,8(2)14)10(13)15/h4,9H,1,5-7H2,2-3H3/t9-,11+/m0/s1
InChIKeyDWKWLHNKSDFMCS-GXSJLCMTSA-N
XLogP1.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.46
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 (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one (CID 102359685) is (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@H](CCl)[C@@](C)(C(C)=O)C1=O.
What is the InChIKey of (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is DWKWLHNKSDFMCS-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-4-5-13-7-9(6-12)11(3,8(2)14)10(13)15/h4,9H,1,5-7H2,2-3H3/t9-,11+/m0/s1.
What are the key properties of (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one?
(3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 229.71 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetyl-4-(chloromethyl)-3-methyl-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102359685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).