prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate

C12H17ClN2O3 — CID 175581906

IUPACprop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(N2CCC(Cl)C2=O)C1
InChIInChI=1S/C12H17ClN2O3/c1-2-7-18-12(17)14-5-3-9(8-14)15-6-4-10(13)11(15)16/h2,9-10H,1,3-8H2
InChIKeyXSINTCIVQAEKSS-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.22
Rot. Bonds3

About prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate

prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 175581906) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID175581906
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Nameprop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(N2CCC(Cl)C2=O)C1
InChIInChI=1S/C12H17ClN2O3/c1-2-7-18-12(17)14-5-3-9(8-14)15-6-4-10(13)11(15)16/h2,9-10H,1,3-8H2
InChIKeyXSINTCIVQAEKSS-UHFFFAOYSA-N
XLogP1.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate (CID 175581906) is prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCC(N2CCC(Cl)C2=O)C1.
What is the InChIKey of prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is XSINTCIVQAEKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-7-18-12(17)14-5-3-9(8-14)15-6-4-10(13)11(15)16/h2,9-10H,1,3-8H2.
What are the key properties of prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate?
prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 272.73 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(3-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175581906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).