prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

C13H19BrN2O3 — CID 54476773

IUPACprop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(N2CCC(Br)C2=O)CC1
InChIInChI=1S/C13H19BrN2O3/c1-2-9-19-13(18)15-6-3-10(4-7-15)16-8-5-11(14)12(16)17/h2,10-11H,1,3-9H2
InChIKeyXMDCQAHTHZDPDM-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.77
Rot. Bonds3

About prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 54476773) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
PubChem CID54476773
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Nameprop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(N2CCC(Br)C2=O)CC1
InChIInChI=1S/C13H19BrN2O3/c1-2-9-19-13(18)15-6-3-10(4-7-15)16-8-5-11(14)12(16)17/h2,10-11H,1,3-9H2
InChIKeyXMDCQAHTHZDPDM-UHFFFAOYSA-N
XLogP1.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.77
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 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (CID 54476773) is prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is C=CCOC(=O)N1CCC(N2CCC(Br)C2=O)CC1.
What is the InChIKey of prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is XMDCQAHTHZDPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-2-9-19-13(18)15-6-3-10(4-7-15)16-8-5-11(14)12(16)17/h2,10-11H,1,3-9H2.
What are the key properties of prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 331.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 54476773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).