ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate

C22H33NO4 — CID 118213994

IUPACethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCCCOCCCC1(C(=O)OCC)CN(C(C)c2ccccc2)CC1=O
InChIInChI=1S/C22H33NO4/c1-4-6-14-26-15-10-13-22(21(25)27-5-2)17-23(16-20(22)24)18(3)19-11-8-7-9-12-19/h7-9,11-12,18H,4-6,10,13-17H2,1-3H3
InChIKeyYNFOGILASIMIDG-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.78
Rot. Bonds11

About ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate

ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 118213994) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID118213994
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nameethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCCCOCCCC1(C(=O)OCC)CN(C(C)c2ccccc2)CC1=O
InChIInChI=1S/C22H33NO4/c1-4-6-14-26-15-10-13-22(21(25)27-5-2)17-23(16-20(22)24)18(3)19-11-8-7-9-12-19/h7-9,11-12,18H,4-6,10,13-17H2,1-3H3
InChIKeyYNFOGILASIMIDG-UHFFFAOYSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclopropane-1-carboxylate
CID 22100570
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 69018663
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate
CID 21260994
4-butoxy-1-phenylbutan-1-amine
CID 61483795
ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate
CID 102351359
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 178162192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate (CID 118213994) is ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate is CCCCOCCCC1(C(=O)OCC)CN(C(C)c2ccccc2)CC1=O.
What is the InChIKey of ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is YNFOGILASIMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-4-6-14-26-15-10-13-22(21(25)27-5-2)17-23(16-20(22)24)18(3)19-11-8-7-9-12-19/h7-9,11-12,18H,4-6,10,13-17H2,1-3H3.
What are the key properties of ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-butoxypropyl)-4-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 118213994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).