ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate

C16H27NO2 — CID 146416580

IUPACethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate
SMILESCCCCC1C(C)[C@@H](CCC(=O)OCC)C#CN1C
InChIInChI=1S/C16H27NO2/c1-5-7-8-15-13(3)14(11-12-17(15)4)9-10-16(18)19-6-2/h13-15H,5-10H2,1-4H3/t13?,14-,15?/m0/s1
InChIKeyHKCYZPPGWHGCKT-SLTAFYQDSA-N
MW265.40 g/mol
LogP3.05
Rot. Bonds7

About ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate

ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate (PubChem CID 146416580) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate
PubChem CID146416580
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate
SMILESCCCCC1C(C)[C@@H](CCC(=O)OCC)C#CN1C
InChIInChI=1S/C16H27NO2/c1-5-7-8-15-13(3)14(11-12-17(15)4)9-10-16(18)19-6-2/h13-15H,5-10H2,1-4H3/t13?,14-,15?/m0/s1
InChIKeyHKCYZPPGWHGCKT-SLTAFYQDSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate with MolForge

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Related Compounds

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ethyl undecanoate
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CID 161370000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate (CID 146416580) is ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate is CCCCC1C(C)[C@@H](CCC(=O)OCC)C#CN1C.
What is the InChIKey of ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate?
The InChIKey is HKCYZPPGWHGCKT-SLTAFYQDSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-7-8-15-13(3)14(11-12-17(15)4)9-10-16(18)19-6-2/h13-15H,5-10H2,1-4H3/t13?,14-,15?/m0/s1.
What are the key properties of ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate?
ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate has a molecular weight of 265.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-2-butyl-1,3-dimethyl-5,6-didehydro-3,4-dihydro-2H-pyridin-4-yl]propanoate is sourced from PubChem (CID 146416580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).