3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide

C20H27FN2O4 — CID 42451130

IUPAC3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide
SMILESCOc1ccc(F)c(C[C@@]2(CCC(=O)N(C)[C@@H]3CCOC3)CCC(=O)N2)c1
InChIInChI=1S/C20H27FN2O4/c1-23(15-7-10-27-13-15)19(25)6-9-20(8-5-18(24)22-20)12-14-11-16(26-2)3-4-17(14)21/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyKCTFTMIYAMBVSX-QRWLVFNGSA-N
MW378.44 g/mol
LogP2.05
Rot. Bonds7

About 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide

3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide (PubChem CID 42451130) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide
PubChem CID42451130
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide
SMILESCOc1ccc(F)c(C[C@@]2(CCC(=O)N(C)[C@@H]3CCOC3)CCC(=O)N2)c1
InChIInChI=1S/C20H27FN2O4/c1-23(15-7-10-27-13-15)19(25)6-9-20(8-5-18(24)22-20)12-14-11-16(26-2)3-4-17(14)21/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyKCTFTMIYAMBVSX-QRWLVFNGSA-N
XLogP2.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide?
The IUPAC name of 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide (CID 42451130) is 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide.
What is the SMILES notation for 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide?
The canonical SMILES for 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide is COc1ccc(F)c(C[C@@]2(CCC(=O)N(C)[C@@H]3CCOC3)CCC(=O)N2)c1.
What is the InChIKey of 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide?
The InChIKey is KCTFTMIYAMBVSX-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-23(15-7-10-27-13-15)19(25)6-9-20(8-5-18(24)22-20)12-14-11-16(26-2)3-4-17(14)21/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,22,24)/t15-,20+/m1/s1.
What are the key properties of 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide?
3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide has a molecular weight of 378.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide is sourced from PubChem (CID 42451130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).