(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride

C16H24ClNO2 — CID 117067300

IUPAC(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CN(C)CC1CC.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-4-13-11-17(3)12-16(13,19-15(18)5-2)14-9-7-6-8-10-14;/h6-10,13H,4-5,11-12H2,1-3H3;1H
InChIKeyKZZHPFBKXKWULF-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.23
Rot. Bonds4

About (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride

(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride (PubChem CID 117067300) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride.

Molecular Properties

Compound Name(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
PubChem CID117067300
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CN(C)CC1CC.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-4-13-11-17(3)12-16(13,19-15(18)5-2)14-9-7-6-8-10-14;/h6-10,13H,4-5,11-12H2,1-3H3;1H
InChIKeyKZZHPFBKXKWULF-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 97299990
[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
(1-methyl-4-phenyl-4-propanoyloxypiperidin-3-yl) furan-2-carboxylate
CID 12929320
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
CID 3049044
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
CID 24845621
(1,3,3-trimethyl-4-phenylpiperidin-4-yl) propanoate
CID 21120815
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
3-ethyl-1-methyl-4-phenylpiperidin-4-ol
CID 2838203

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride?
The IUPAC name of (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride (CID 117067300) is (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride.
What is the SMILES notation for (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride?
The canonical SMILES for (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride is CCC(=O)OC1(c2ccccc2)CN(C)CC1CC.Cl.
What is the InChIKey of (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride?
The InChIKey is KZZHPFBKXKWULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-4-13-11-17(3)12-16(13,19-15(18)5-2)14-9-7-6-8-10-14;/h6-10,13H,4-5,11-12H2,1-3H3;1H.
What are the key properties of (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride?
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride is sourced from PubChem (CID 117067300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).