[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate

C21H23NO4 — CID 30896186

IUPAC[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)c1O
InChIInChI=1S/C21H23NO4/c1-15-7-5-10-17(19(15)24)20(25)26-13-18(23)22-14-21(11-6-12-21)16-8-3-2-4-9-16/h2-5,7-10,24H,6,11-14H2,1H3,(H,22,23)
InChIKeyQCLLPHUAEDGKOT-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.10
Rot. Bonds6

About [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 30896186) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate
PubChem CID30896186
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)c1O
InChIInChI=1S/C21H23NO4/c1-15-7-5-10-17(19(15)24)20(25)26-13-18(23)22-14-21(11-6-12-21)16-8-3-2-4-9-16/h2-5,7-10,24H,6,11-14H2,1H3,(H,22,23)
InChIKeyQCLLPHUAEDGKOT-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-methoxy-5-methylbenzoate
CID 34305470
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 5-methylthiophene-2-carboxylate
CID 30407713
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate
CID 55525643
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-methyl-5-sulfamoylbenzoate
CID 55525907
[2-(cyclooctylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578328
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 5-methylpyrazine-2-carboxylate
CID 30583280
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55523316
[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] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate (CID 30896186) is [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)c1O.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is QCLLPHUAEDGKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-7-5-10-17(19(15)24)20(25)26-13-18(23)22-14-21(11-6-12-21)16-8-3-2-4-9-16/h2-5,7-10,24H,6,11-14H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate?
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 30896186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).