naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

C22H19NO3 — CID 2960858

IUPACnaphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(OCc1cccc2ccccc12)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C22H19NO3/c24-21-13-18(14-23(21)19-10-2-1-3-11-19)22(25)26-15-17-9-6-8-16-7-4-5-12-20(16)17/h1-12,18H,13-15H2
InChIKeyOPJPBUVKFBBRAX-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.94
Rot. Bonds4

About naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 2960858) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID2960858
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Namenaphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(OCc1cccc2ccccc12)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C22H19NO3/c24-21-13-18(14-23(21)19-10-2-1-3-11-19)22(25)26-15-17-9-6-8-16-7-4-5-12-20(16)17/h1-12,18H,13-15H2
InChIKeyOPJPBUVKFBBRAX-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
CID 166634055
2-Fluorobenzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2983569
Benzyl 1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2872890
ethyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5286335
benzyl 2-(3-oxo-2-phenyl-1H-benzo[f]isoindol-1-yl)acetate
CID 102261841
benzyl 2-(1-acetyl-2H-benzo[cd]indol-2-yl)acetate
CID 135019651
(4-fluorophenyl)methyl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 952067
(4-fluorophenyl)methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 952068
(4-fluorophenyl)methyl (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1703475
(4-fluorophenyl)methyl (3R)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1703476
(2-fluorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2239617
(2-fluorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2239619

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 2960858) is naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is O=C(OCc1cccc2ccccc12)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is OPJPBUVKFBBRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c24-21-13-18(14-23(21)19-10-2-1-3-11-19)22(25)26-15-17-9-6-8-16-7-4-5-12-20(16)17/h1-12,18H,13-15H2.
What are the key properties of naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 2960858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).