(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

C14H16BrFN2O2 — CID 67458668

IUPAC(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O2/c1-2-18-12(5-6-13(18)19)14(20)17-8-9-3-4-10(15)7-11(9)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyWWFLDOWFLYUESZ-LBPRGKRZSA-N
MW343.20 g/mol
LogP2.22
Rot. Bonds4

About (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67458668) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67458668
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O2/c1-2-18-12(5-6-13(18)19)14(20)17-8-9-3-4-10(15)7-11(9)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyWWFLDOWFLYUESZ-LBPRGKRZSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (CID 67458668) is (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Br)cc1F.
What is the InChIKey of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WWFLDOWFLYUESZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-2-18-12(5-6-13(18)19)14(20)17-8-9-3-4-10(15)7-11(9)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 343.20 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67458668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).