[2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate

C25H32NO5+ — CID 24845526

IUPAC[2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate
SMILESCCOC(=O)C[N+]1(CC(OC(=O)c2ccccc2OCC)c2ccccc2)CCCC1
InChIInChI=1S/C25H32NO5/c1-3-29-22-15-9-8-14-21(22)25(28)31-23(20-12-6-5-7-13-20)18-26(16-10-11-17-26)19-24(27)30-4-2/h5-9,12-15,23H,3-4,10-11,16-19H2,1-2H3/q+1
InChIKeyCFMNWNXQYVRONR-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.16
Rot. Bonds10

About [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate

[2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate (PubChem CID 24845526) has the molecular formula C25H32NO5+ and a molecular weight of 426.53 g/mol. Its IUPAC name is [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate
PubChem CID24845526
Molecular FormulaC25H32NO5+
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name[2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate
SMILESCCOC(=O)C[N+]1(CC(OC(=O)c2ccccc2OCC)c2ccccc2)CCCC1
InChIInChI=1S/C25H32NO5/c1-3-29-22-15-9-8-14-21(22)25(28)31-23(20-12-6-5-7-13-20)18-26(16-10-11-17-26)19-24(27)30-4-2/h5-9,12-15,23H,3-4,10-11,16-19H2,1-2H3/q+1
InChIKeyCFMNWNXQYVRONR-UHFFFAOYSA-N
XLogP4.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
2-ethoxybenzenecarboperoxoic acid
CID 22314606
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
CID 22096604
[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
CID 54514526
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371
ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
CID 11723416
2-ethoxybenzoic acid;zinc
CID 172723273
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate?
The IUPAC name of [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate (CID 24845526) is [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate.
What is the SMILES notation for [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate?
The canonical SMILES for [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate is CCOC(=O)C[N+]1(CC(OC(=O)c2ccccc2OCC)c2ccccc2)CCCC1.
What is the InChIKey of [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate?
The InChIKey is CFMNWNXQYVRONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO5/c1-3-29-22-15-9-8-14-21(22)25(28)31-23(20-12-6-5-7-13-20)18-26(16-10-11-17-26)19-24(27)30-4-2/h5-9,12-15,23H,3-4,10-11,16-19H2,1-2H3/q+1.
What are the key properties of [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate?
[2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate has a molecular weight of 426.53 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-ethoxy-2-oxoethyl)pyrrolidin-1-ium-1-yl]-1-phenylethyl] 2-ethoxybenzoate is sourced from PubChem (CID 24845526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).