methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate

C9H12ClNO3 — CID 168687348

IUPACmethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)C=C(C)N1CC(Cl)CC1=O
InChIInChI=1S/C9H12ClNO3/c1-6(3-9(13)14-2)11-5-7(10)4-8(11)12/h3,7H,4-5H2,1-2H3
InChIKeyCASQZOMLAIGERF-UHFFFAOYSA-N
MW217.65 g/mol
LogP0.90
Rot. Bonds2

About methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate

methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate (PubChem CID 168687348) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate
PubChem CID168687348
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Namemethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)C=C(C)N1CC(Cl)CC1=O
InChIInChI=1S/C9H12ClNO3/c1-6(3-9(13)14-2)11-5-7(10)4-8(11)12/h3,7H,4-5H2,1-2H3
InChIKeyCASQZOMLAIGERF-UHFFFAOYSA-N
XLogP0.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate?
The IUPAC name of methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate (CID 168687348) is methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate is COC(=O)C=C(C)N1CC(Cl)CC1=O.
What is the InChIKey of methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate?
The InChIKey is CASQZOMLAIGERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-6(3-9(13)14-2)11-5-7(10)4-8(11)12/h3,7H,4-5H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate?
methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate has a molecular weight of 217.65 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-oxopyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 168687348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).