ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate

C18H25NO2 — CID 15697764

IUPACethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)CN1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-5-21-18(20)17-11-13(2)14(3)12-19(17)15(4)16-9-7-6-8-10-16/h6-10,15,17H,5,11-12H2,1-4H3/t15-,17+/m1/s1
InChIKeyCDBLTAVTVSEWAR-WBVHZDCISA-N
MW287.40 g/mol
LogP3.72
Rot. Bonds4

About ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 15697764) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID15697764
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)CN1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-5-21-18(20)17-11-13(2)14(3)12-19(17)15(4)16-9-7-6-8-10-16/h6-10,15,17H,5,11-12H2,1-4H3/t15-,17+/m1/s1
InChIKeyCDBLTAVTVSEWAR-WBVHZDCISA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate (CID 15697764) is ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)[C@@H]1CC(C)=C(C)CN1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is CDBLTAVTVSEWAR-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-21-18(20)17-11-13(2)14(3)12-19(17)15(4)16-9-7-6-8-10-16/h6-10,15,17H,5,11-12H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 15697764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).