ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate

C23H28N2O4 — CID 68819508

IUPACethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cnc2ccccc2c1)N1CCC(CCCC(C)=O)C1=O
InChIInChI=1S/C23H28N2O4/c1-3-29-22(27)14-21(19-13-18-8-4-5-10-20(18)24-15-19)25-12-11-17(23(25)28)9-6-7-16(2)26/h4-5,8,10,13,15,17,21H,3,6-7,9,11-12,14H2,1-2H3/t17?,21-/m0/s1
InChIKeyBXAWUXCKJNESIO-LFABVHOISA-N
MW396.49 g/mol
LogP3.84
Rot. Bonds9

About ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate

ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate (PubChem CID 68819508) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
PubChem CID68819508
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cnc2ccccc2c1)N1CCC(CCCC(C)=O)C1=O
InChIInChI=1S/C23H28N2O4/c1-3-29-22(27)14-21(19-13-18-8-4-5-10-20(18)24-15-19)25-12-11-17(23(25)28)9-6-7-16(2)26/h4-5,8,10,13,15,17,21H,3,6-7,9,11-12,14H2,1-2H3/t17?,21-/m0/s1
InChIKeyBXAWUXCKJNESIO-LFABVHOISA-N
XLogP3.84
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
The IUPAC name of ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate (CID 68819508) is ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate is CCOC(=O)C[C@@H](c1cnc2ccccc2c1)N1CCC(CCCC(C)=O)C1=O.
What is the InChIKey of ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
The InChIKey is BXAWUXCKJNESIO-LFABVHOISA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-29-22(27)14-21(19-13-18-8-4-5-10-20(18)24-15-19)25-12-11-17(23(25)28)9-6-7-16(2)26/h4-5,8,10,13,15,17,21H,3,6-7,9,11-12,14H2,1-2H3/t17?,21-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate has a molecular weight of 396.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate is sourced from PubChem (CID 68819508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).