ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate

C15H19NO3 — CID 62065247

IUPACethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccccc1NCC1CCC=CO1
InChIInChI=1S/C15H19NO3/c1-2-18-15(17)13-8-3-4-9-14(13)16-11-12-7-5-6-10-19-12/h3-4,6,8-10,12,16H,2,5,7,11H2,1H3
InChIKeyXWUDXVJUZGGJAK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate

ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate (PubChem CID 62065247) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
PubChem CID62065247
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccccc1NCC1CCC=CO1
InChIInChI=1S/C15H19NO3/c1-2-18-15(17)13-8-3-4-9-14(13)16-11-12-7-5-6-10-19-12/h3-4,6,8-10,12,16H,2,5,7,11H2,1H3
InChIKeyXWUDXVJUZGGJAK-UHFFFAOYSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
CID 62065809
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline
CID 62064419
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-(propylamino)benzoate
CID 15662762
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
CID 62066694
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81413023
N-[[2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]phenyl]methyl]-N-methylthiophene-2-carboxamide
CID 100686493
ethyl 2-(oxane-4-carbonylamino)benzoate
CID 30790941
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate (CID 62065247) is ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate is CCOC(=O)c1ccccc1NCC1CCC=CO1.
What is the InChIKey of ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
The InChIKey is XWUDXVJUZGGJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-18-15(17)13-8-3-4-9-14(13)16-11-12-7-5-6-10-19-12/h3-4,6,8-10,12,16H,2,5,7,11H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate has a molecular weight of 261.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate is sourced from PubChem (CID 62065247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).