[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate

C22H20FNO4 — CID 8995585

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H20FNO4/c1-14-3-5-16(6-4-14)13-24-21(25)15(2)27-22(26)20-12-11-19(28-20)17-7-9-18(23)10-8-17/h3-12,15H,13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyBGATYBCYWUPVCU-HNNXBMFYSA-N
MW381.40 g/mol
LogP4.26
Rot. Bonds6

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (PubChem CID 8995585) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
PubChem CID8995585
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H20FNO4/c1-14-3-5-16(6-4-14)13-24-21(25)15(2)27-22(26)20-12-11-19(28-20)17-7-9-18(23)10-8-17/h3-12,15H,13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyBGATYBCYWUPVCU-HNNXBMFYSA-N
XLogP4.26
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate with MolForge

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Related Compounds

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 55419449
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995464
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 17480605
[1-(dimethylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 42893493
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 55422980
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995433
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384726
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (CID 8995585) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The InChIKey is BGATYBCYWUPVCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-14-3-5-16(6-4-14)13-24-21(25)15(2)27-22(26)20-12-11-19(28-20)17-7-9-18(23)10-8-17/h3-12,15H,13H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 8995585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).