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

C18H25NO2 — CID 134926309

IUPACethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)C=C[C@H](C)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-5-21-18(20)17-13(2)11-12-14(3)19(17)15(4)16-9-7-6-8-10-16/h6-15,17H,5H2,1-4H3/t13-,14+,15-,17+/m1/s1
InChIKeySTZPXZMJAPIPGR-DLTWYDFYSA-N
MW287.40 g/mol
LogP3.58
Rot. Bonds4

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

ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 134926309) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID134926309
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)C=C[C@H](C)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-5-21-18(20)17-13(2)11-12-14(3)19(17)15(4)16-9-7-6-8-10-16/h6-15,17H,5H2,1-4H3/t13-,14+,15-,17+/m1/s1
InChIKeySTZPXZMJAPIPGR-DLTWYDFYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
N-Benzylglycine ethyl ester
CID 80908
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 4445443
Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
CID 419705
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Methyl 2-(benzylamino)propanoate
CID 426249
Diethyl benzyliminodiacetate
CID 5235503
Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate (CID 134926309) is ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C)C=C[C@H](C)N1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is STZPXZMJAPIPGR-DLTWYDFYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-21-18(20)17-13(2)11-12-14(3)19(17)15(4)16-9-7-6-8-10-16/h6-15,17H,5H2,1-4H3/t13-,14+,15-,17+/m1/s1.
What are the key properties of ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 134926309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).