1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide

C16H18ClFN2O3 — CID 4535574

IUPAC1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCO1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H18ClFN2O3/c17-13-7-11(3-4-14(13)18)20-9-10(6-15(20)21)16(22)19-8-12-2-1-5-23-12/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,19,22)
InChIKeyFHRXCJOJABAOBI-UHFFFAOYSA-N
MW340.78 g/mol
LogP2.13
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 4535574) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID4535574
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCO1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H18ClFN2O3/c17-13-7-11(3-4-14(13)18)20-9-10(6-15(20)21)16(22)19-8-12-2-1-5-23-12/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,19,22)
InChIKeyFHRXCJOJABAOBI-UHFFFAOYSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide (CID 4535574) is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCC1CCCO1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is FHRXCJOJABAOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c17-13-7-11(3-4-14(13)18)20-9-10(6-15(20)21)16(22)19-8-12-2-1-5-23-12/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 340.78 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 4535574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).