N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

C15H18ClFN2O2 — CID 46744209

IUPACN-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-3-9(2)18-14(20)11-6-7-19(15(11)21)10-4-5-13(17)12(16)8-10/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,18,20)
InChIKeyGFQXVHCALMBBLV-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.75
Rot. Bonds4

About N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 46744209) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID46744209
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC NameN-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-3-9(2)18-14(20)11-6-7-19(15(11)21)10-4-5-13(17)12(16)8-10/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,18,20)
InChIKeyGFQXVHCALMBBLV-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 46744209) is N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is CCC(C)NC(=O)C1CCN(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is GFQXVHCALMBBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-3-9(2)18-14(20)11-6-7-19(15(11)21)10-4-5-13(17)12(16)8-10/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,18,20).
What are the key properties of N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 312.77 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46744209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).