(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C25H23NO5 — CID 55337985

IUPAC(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OC(=O)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C25H23NO5/c1-30-25(29)21-13-18-9-5-6-10-19(18)14-22(21)31-24(28)20-15-23(27)26(16-20)12-11-17-7-3-2-4-8-17/h2-10,13-14,20H,11-12,15-16H2,1H3
InChIKeyITMXQHZNWRJXNI-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.62
Rot. Bonds6

About (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 55337985) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID55337985
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OC(=O)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C25H23NO5/c1-30-25(29)21-13-18-9-5-6-10-19(18)14-22(21)31-24(28)20-15-23(27)26(16-20)12-11-17-7-3-2-4-8-17/h2-10,13-14,20H,11-12,15-16H2,1H3
InChIKeyITMXQHZNWRJXNI-UHFFFAOYSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7956880
(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 55611421
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
(4-methylphenyl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42997190
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
methyl 5-oxo-1-(2-quinolin-3-ylethyl)pyrrolidine-3-carboxylate
CID 168694192
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7488559
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694189

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 55337985) is (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is COC(=O)c1cc2ccccc2cc1OC(=O)C1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is ITMXQHZNWRJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-30-25(29)21-13-18-9-5-6-10-19(18)14-22(21)31-24(28)20-15-23(27)26(16-20)12-11-17-7-3-2-4-8-17/h2-10,13-14,20H,11-12,15-16H2,1H3.
What are the key properties of (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 55337985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).