ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate

C17H22N2O3 — CID 94077638

IUPACethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2ccccc2N2CCCC2)C1
InChIInChI=1S/C17H22N2O3/c1-2-22-17(21)13-11-16(20)19(12-13)15-8-4-3-7-14(15)18-9-5-6-10-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeyCGFUKOJZHDCICW-ZDUSSCGKSA-N
MW302.37 g/mol
LogP2.20
Rot. Bonds4

About ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate

ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate (PubChem CID 94077638) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
PubChem CID94077638
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2ccccc2N2CCCC2)C1
InChIInChI=1S/C17H22N2O3/c1-2-22-17(21)13-11-16(20)19(12-13)15-8-4-3-7-14(15)18-9-5-6-10-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeyCGFUKOJZHDCICW-ZDUSSCGKSA-N
XLogP2.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
ethyl 1-[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 17080683
ethyl 1-[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9350886
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076207
(3R)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carbonyl chloride
CID 94077588
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate (CID 94077638) is ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CC(=O)N(c2ccccc2N2CCCC2)C1.
What is the InChIKey of ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is CGFUKOJZHDCICW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-22-17(21)13-11-16(20)19(12-13)15-8-4-3-7-14(15)18-9-5-6-10-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 94077638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).