methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate

C15H22NO3P — CID 67806132

IUPACmethyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCP(=O)(CC)N1CCc2ccccc2C1C(=O)OC
InChIInChI=1S/C15H22NO3P/c1-4-20(18,5-2)16-11-10-12-8-6-7-9-13(12)14(16)15(17)19-3/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyXFDFTUKVULDYJM-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 67806132) has the molecular formula C15H22NO3P and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID67806132
Molecular FormulaC15H22NO3P
Molecular Weight295.32 g/mol
Exact Mass295.13
IUPAC Namemethyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCP(=O)(CC)N1CCc2ccccc2C1C(=O)OC
InChIInChI=1S/C15H22NO3P/c1-4-20(18,5-2)16-11-10-12-8-6-7-9-13(12)14(16)15(17)19-3/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyXFDFTUKVULDYJM-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid
CID 140807943
methyl 2-hydroxy-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 14141086
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 120901350
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203
methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166298155
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65066841

Frequently Asked Questions

What is the IUPAC name of methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 67806132) is methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCP(=O)(CC)N1CCc2ccccc2C1C(=O)OC.
What is the InChIKey of methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is XFDFTUKVULDYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO3P/c1-4-20(18,5-2)16-11-10-12-8-6-7-9-13(12)14(16)15(17)19-3/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 67806132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).