methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate

C17H23NO2 — CID 11108521

IUPACmethyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1CCC(C)=C(C)C1
InChIInChI=1S/C17H23NO2/c1-13-9-10-18(12-14(13)2)16(17(19)20-3)11-15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeySAKAULBNXBDIME-INIZCTEOSA-N
MW273.38 g/mol
LogP2.81
Rot. Bonds4

About methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate

methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate (PubChem CID 11108521) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate
PubChem CID11108521
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1CCC(C)=C(C)C1
InChIInChI=1S/C17H23NO2/c1-13-9-10-18(12-14(13)2)16(17(19)20-3)11-15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeySAKAULBNXBDIME-INIZCTEOSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
Propionic acid, 3-phenyl-, 2-dimethylaminoethyl ester, hydrochloride
CID 114244
Methyl L-2-isothiocyanato-3-phenylpropionate
CID 7016580
L-Phenylalanine, methyl ester
CID 736234
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9798935
DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
Acetyl-L-phenylalanine ethyl ester
CID 94229
2-(Dimethylamino)-3-phenylpropanoic acid
CID 140236
Methyl 2-isothiocyanato-3-phenylpropanoate
CID 144305
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
(+/-)-threo-N-Allylmethylphenidate
CID 52947332
(R)-2-[(2-Ethyl-piperidine-1-carbonyl)-amino]-3-phenyl-propionic acid methyl ester
CID 16681789

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate (CID 11108521) is methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1CCC(C)=C(C)C1.
What is the InChIKey of methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate?
The InChIKey is SAKAULBNXBDIME-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-9-10-18(12-14(13)2)16(17(19)20-3)11-15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate?
methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate has a molecular weight of 273.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 11108521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).