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

C12H18ClNO2 — CID 135030686

IUPAC(3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](CCl)[C@@](CC)(C(C)=O)C1=O
InChIInChI=1S/C12H18ClNO2/c1-4-6-14-8-10(7-13)12(5-2,9(3)15)11(14)16/h4,10H,1,5-8H2,2-3H3/t10-,12+/m0/s1
InChIKeyYRZUDCQJIIJZOJ-CMPLNLGQSA-N
MW243.73 g/mol
LogP1.86
Rot. Bonds5

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

(3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one (PubChem CID 135030686) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one
PubChem CID135030686
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](CCl)[C@@](CC)(C(C)=O)C1=O
InChIInChI=1S/C12H18ClNO2/c1-4-6-14-8-10(7-13)12(5-2,9(3)15)11(14)16/h4,10H,1,5-8H2,2-3H3/t10-,12+/m0/s1
InChIKeyYRZUDCQJIIJZOJ-CMPLNLGQSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
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 (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one (CID 135030686) is (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@H](CCl)[C@@](CC)(C(C)=O)C1=O.
What is the InChIKey of (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is YRZUDCQJIIJZOJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-4-6-14-8-10(7-13)12(5-2,9(3)15)11(14)16/h4,10H,1,5-8H2,2-3H3/t10-,12+/m0/s1.
What are the key properties of (3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one?
(3S,4R)-3-acetyl-4-(chloromethyl)-3-ethyl-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 243.73 g/mol, XLogP of 1.86, 5 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-ethyl-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 135030686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).