(5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione

C17H19NO4 — CID 90792346

IUPAC(5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione
SMILESO=C1O[C@H](CCc2ccccc2)C(=O)C1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H19NO4/c19-15(12-7-4-10-18-12)14-16(20)13(22-17(14)21)9-8-11-5-2-1-3-6-11/h1-3,5-6,12-14,18H,4,7-10H2/t12-,13+,14?/m0/s1
InChIKeyRSSJVYLOUIRMEJ-WLDKUNSKSA-N
MW301.34 g/mol
LogP1.05
Rot. Bonds5

About (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione

(5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione (PubChem CID 90792346) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione
PubChem CID90792346
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione
SMILESO=C1O[C@H](CCc2ccccc2)C(=O)C1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H19NO4/c19-15(12-7-4-10-18-12)14-16(20)13(22-17(14)21)9-8-11-5-2-1-3-6-11/h1-3,5-6,12-14,18H,4,7-10H2/t12-,13+,14?/m0/s1
InChIKeyRSSJVYLOUIRMEJ-WLDKUNSKSA-N
XLogP1.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate
CID 155368748
methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate
CID 157389606
methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate
CID 158127352
2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate
CID 22827205
[2-[2-[(2S)-5-tert-butylpyrrolidine-2-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 69621964
[2-[2-[(2S)-5-methylpyrrolidine-2-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 69621982
4-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid
CID 70435438
1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate
CID 88797328
(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione
CID 90752221
3-(Oxolane-2-carbonyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione
CID 90986648
(5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
CID 90994048
tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91008710

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione?
The IUPAC name of (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione (CID 90792346) is (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione.
What is the SMILES notation for (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione?
The canonical SMILES for (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione is O=C1O[C@H](CCc2ccccc2)C(=O)C1C(=O)[C@@H]1CCCN1.
What is the InChIKey of (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione?
The InChIKey is RSSJVYLOUIRMEJ-WLDKUNSKSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15(12-7-4-10-18-12)14-16(20)13(22-17(14)21)9-8-11-5-2-1-3-6-11/h1-3,5-6,12-14,18H,4,7-10H2/t12-,13+,14?/m0/s1.
What are the key properties of (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione?
(5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione has a molecular weight of 301.34 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione is sourced from PubChem (CID 90792346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).