(2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid

C20H21NO4 — CID 70595979

IUPAC(2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(CN1CCC[C@H]1C(=O)O)C(=O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO4/c1-13(12-21-10-4-7-17(21)20(24)25)18(22)19(23)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12H2,1H3,(H,24,25)/t13?,17-/m0/s1
InChIKeyQZSFWEUUDOLOEM-RUINGEJQSA-N
MW339.39 g/mol
LogP2.78
Rot. Bonds6

About (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 70595979) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid
PubChem CID70595979
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(CN1CCC[C@H]1C(=O)O)C(=O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO4/c1-13(12-21-10-4-7-17(21)20(24)25)18(22)19(23)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12H2,1H3,(H,24,25)/t13?,17-/m0/s1
InChIKeyQZSFWEUUDOLOEM-RUINGEJQSA-N
XLogP2.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710
1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid
CID 88614195
(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
CID 122038699
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-2-carboxylic acid
CID 82224047
1-[2-(4-fluorophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 122036591
(2R)-1-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119913957
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidine-2-carboxylic acid
CID 110182844
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid (CID 70595979) is (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid is CC(CN1CCC[C@H]1C(=O)O)C(=O)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QZSFWEUUDOLOEM-RUINGEJQSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(12-21-10-4-7-17(21)20(24)25)18(22)19(23)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12H2,1H3,(H,24,25)/t13?,17-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-4-naphthalen-2-yl-3,4-dioxobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70595979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).