[(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate

C24H23NO3 — CID 139115469

IUPAC[(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@]1(c2ccccc2)CCN(C)C1=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO3/c1-17(19-13-12-18-8-6-7-9-20(18)16-19)28-23(27)24(14-15-25(2)22(24)26)21-10-4-3-5-11-21/h3-13,16-17H,14-15H2,1-2H3/t17-,24-/m1/s1
InChIKeyJQVXTRHKANHEQB-MZNJEOGPSA-N
MW373.45 g/mol
LogP4.24
Rot. Bonds4

About [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate

[(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate (PubChem CID 139115469) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate
PubChem CID139115469
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name[(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@]1(c2ccccc2)CCN(C)C1=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO3/c1-17(19-13-12-18-8-6-7-9-20(18)16-19)28-23(27)24(14-15-25(2)22(24)26)21-10-4-3-5-11-21/h3-13,16-17H,14-15H2,1-2H3/t17-,24-/m1/s1
InChIKeyJQVXTRHKANHEQB-MZNJEOGPSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(2R)-2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoyl]-4-propyl-1,3-oxazolidin-2-one
CID 134936441
(1R,4S,5R)-7-benzyl-4-ethenyl-1-naphthalen-2-yl-4-phenyl-2-oxa-7-azaspiro[4.4]nonane-8,9-dione
CID 164683006
benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 56991969
1-O-benzyl 4-O-tert-butyl 4-naphthalen-2-ylpiperidine-1,4-dicarboxylate
CID 57877634
(2-Benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2,2-dimethylbutanoate
CID 59095448
benzyl (1S)-3-oxo-1-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylate
CID 67305930
Methyl 4-[4-hydroxy-4-naphthalen-1-yl-2-[(2-oxopyrrolidin-1-yl)methyl]but-1-enyl]benzoate
CID 69570502
methyl (7S)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122629415
methyl (7R)-1'-benzyl-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122629421
Pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate
CID 123311647
Methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate
CID 142707439
2-Naphthalen-2-yl-2-phenyl-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)propanoic acid
CID 156633130

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate?
The IUPAC name of [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate (CID 139115469) is [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate is C[C@@H](OC(=O)[C@@]1(c2ccccc2)CCN(C)C1=O)c1ccc2ccccc2c1.
What is the InChIKey of [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate?
The InChIKey is JQVXTRHKANHEQB-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H23NO3/c1-17(19-13-12-18-8-6-7-9-20(18)16-19)28-23(27)24(14-15-25(2)22(24)26)21-10-4-3-5-11-21/h3-13,16-17H,14-15H2,1-2H3/t17-,24-/m1/s1.
What are the key properties of [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate?
[(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-naphthalen-2-ylethyl] (3R)-1-methyl-2-oxo-3-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 139115469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).