1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

C21H24NO3P — CID 142006751

IUPAC1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CCOPC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H24NO3P/c23-21(24)19-12-7-13-22(16-19)14-15-25-26-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,20,26H,7,13-16H2,(H,23,24)
InChIKeyQLTYRJNOMJAWNR-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.10
Rot. Bonds8

About 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 142006751) has the molecular formula C21H24NO3P and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID142006751
Molecular FormulaC21H24NO3P
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CCOPC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H24NO3P/c23-21(24)19-12-7-13-22(16-19)14-15-25-26-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,20,26H,7,13-16H2,(H,23,24)
InChIKeyQLTYRJNOMJAWNR-UHFFFAOYSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 68810539
1-benzhydryl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 82362222
methyl 1-[2-(2,2-diphenylethenoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 139817242
1-[2-[[2-(3-methoxyphenyl)phenyl]methylideneamino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 173282297
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 19747910
1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 67869117
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 19747909
1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 70077449
2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526
1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
CID 45086400
1-[(1-phenylindol-2-yl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 139887473
1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
CID 45265672

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 142006751) is 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is O=C(O)C1=CCCN(CCOPC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is QLTYRJNOMJAWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO3P/c23-21(24)19-12-7-13-22(16-19)14-15-25-26-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,20,26H,7,13-16H2,(H,23,24).
What are the key properties of 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydrylphosphanyloxyethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 142006751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).