(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine

C20H22ClNO — CID 45101703

IUPAC(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine
SMILESClC[C@@H]1[C@@H](OCc2ccccc2)C=CCN1Cc1ccccc1
InChIInChI=1S/C20H22ClNO/c21-14-19-20(23-16-18-10-5-2-6-11-18)12-7-13-22(19)15-17-8-3-1-4-9-17/h1-12,19-20H,13-16H2/t19-,20+/m1/s1
InChIKeyCJTZKSGSFAYARK-UXHICEINSA-N
MW327.86 g/mol
LogP4.25
Rot. Bonds6

About (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine

(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine (PubChem CID 45101703) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine
PubChem CID45101703
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine
SMILESClC[C@@H]1[C@@H](OCc2ccccc2)C=CCN1Cc1ccccc1
InChIInChI=1S/C20H22ClNO/c21-14-19-20(23-16-18-10-5-2-6-11-18)12-7-13-22(19)15-17-8-3-1-4-9-17/h1-12,19-20H,13-16H2/t19-,20+/m1/s1
InChIKeyCJTZKSGSFAYARK-UXHICEINSA-N
XLogP4.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol
CID 45101702
(3R,4R)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol
CID 50906529
1-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine
CID 75583196
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
(2R,3R)-1-benzyl-2-(chloromethyl)-3-phenylazetidine
CID 101250941
1-benzyl-2-methyl-3-phenylmethoxypyrrolidine
CID 68728414
[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
CID 138969880
benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53355766
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine?
The IUPAC name of (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine (CID 45101703) is (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine?
The canonical SMILES for (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine is ClC[C@@H]1[C@@H](OCc2ccccc2)C=CCN1Cc1ccccc1.
What is the InChIKey of (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine?
The InChIKey is CJTZKSGSFAYARK-UXHICEINSA-N. The full InChI is InChI=1S/C20H22ClNO/c21-14-19-20(23-16-18-10-5-2-6-11-18)12-7-13-22(19)15-17-8-3-1-4-9-17/h1-12,19-20H,13-16H2/t19-,20+/m1/s1.
What are the key properties of (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine?
(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine has a molecular weight of 327.86 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 45101703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).