ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate

C18H31NO2 — CID 122211622

IUPACethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate
SMILESCCCCC1=NC[C@](C)(CCC(=O)OCC)C=C1CCC
InChIInChI=1S/C18H31NO2/c1-5-8-10-16-15(9-6-2)13-18(4,14-19-16)12-11-17(20)21-7-3/h13H,5-12,14H2,1-4H3/t18-/m1/s1
InChIKeyOKFSEJUGRWRIJI-GOSISDBHSA-N
MW293.45 g/mol
LogP4.71
Rot. Bonds9

About ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate

ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate (PubChem CID 122211622) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate
PubChem CID122211622
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nameethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate
SMILESCCCCC1=NC[C@](C)(CCC(=O)OCC)C=C1CCC
InChIInChI=1S/C18H31NO2/c1-5-8-10-16-15(9-6-2)13-18(4,14-19-16)12-11-17(20)21-7-3/h13H,5-12,14H2,1-4H3/t18-/m1/s1
InChIKeyOKFSEJUGRWRIJI-GOSISDBHSA-N
XLogP4.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate
CID 11447746
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
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ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
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ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;nickel(2+)
CID 162067155
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;rhodium
CID 87383837
ethyl undecanoate
CID 12327
ethyl hexanoate;gallane
CID 174708288

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate (CID 122211622) is ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate is CCCCC1=NC[C@](C)(CCC(=O)OCC)C=C1CCC.
What is the InChIKey of ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate?
The InChIKey is OKFSEJUGRWRIJI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-8-10-16-15(9-6-2)13-18(4,14-19-16)12-11-17(20)21-7-3/h13H,5-12,14H2,1-4H3/t18-/m1/s1.
What are the key properties of ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate?
ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate has a molecular weight of 293.45 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate is sourced from PubChem (CID 122211622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).