[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate

C21H23NO4S — CID 55525643

IUPAC[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C21H23NO4S/c1-27(25)18-10-8-16(9-11-18)20(24)26-14-19(23)22-15-21(12-5-13-21)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,22,23)
InChIKeyREKFYSFIYFLFJP-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.82
Rot. Bonds7

About [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate (PubChem CID 55525643) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate
PubChem CID55525643
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C21H23NO4S/c1-27(25)18-10-8-16(9-11-18)20(24)26-14-19(23)22-15-21(12-5-13-21)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,22,23)
InChIKeyREKFYSFIYFLFJP-UHFFFAOYSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 5-methylthiophene-2-carboxylate
CID 30407713
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate
CID 31260462
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 30896186
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-methoxy-5-methylbenzoate
CID 34305470
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(tetrazol-1-yl)benzoate
CID 31452805
methyl 4-[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethoxy]benzoate
CID 134038073
3-amino-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 110460227
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
ethyl 4-[(1-phenylcyclohexyl)methylcarbamoylamino]benzoate
CID 14977501
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 5-methylpyrazine-2-carboxylate
CID 30583280
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 34804870
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 55640954

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate (CID 55525643) is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate is CS(=O)c1ccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)cc1.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate?
The InChIKey is REKFYSFIYFLFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-27(25)18-10-8-16(9-11-18)20(24)26-14-19(23)22-15-21(12-5-13-21)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate?
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate has a molecular weight of 385.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate is sourced from PubChem (CID 55525643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).