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

C16H20N2O3 — CID 50879609

IUPACmethyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2N2CCCC2)C1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)12-10-15(19)18(11-12)14-7-3-2-6-13(14)17-8-4-5-9-17/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyVADHRTJZBOPNBW-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.81
Rot. Bonds3

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

methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate (PubChem CID 50879609) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
PubChem CID50879609
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2N2CCCC2)C1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)12-10-15(19)18(11-12)14-7-3-2-6-13(14)17-8-4-5-9-17/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyVADHRTJZBOPNBW-UHFFFAOYSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
(3R)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carbonyl chloride
CID 94077588
methyl 1-[2-(1-hydroxyethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692598
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 94068657
methyl 5-oxo-1-(2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 168692995
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695320

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate (CID 50879609) is methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccccc2N2CCCC2)C1.
What is the InChIKey of methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is VADHRTJZBOPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-21-16(20)12-10-15(19)18(11-12)14-7-3-2-6-13(14)17-8-4-5-9-17/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate?
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 50879609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).