(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione

C18H21NO4 — CID 90752221

IUPAC(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)C1CCCCN1
InChIInChI=1S/C18H21NO4/c20-16(13-8-4-5-11-19-13)15-17(21)14(23-18(15)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-15,19H,4-5,8-11H2/t13?,14-,15?/m0/s1
InChIKeyYYIBBJRQLUSNDX-SLTAFYQDSA-N
MW315.37 g/mol
LogP1.44
Rot. Bonds5

About (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione

(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione (PubChem CID 90752221) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione
PubChem CID90752221
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)C1CCCCN1
InChIInChI=1S/C18H21NO4/c20-16(13-8-4-5-11-19-13)15-17(21)14(23-18(15)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-15,19H,4-5,8-11H2/t13?,14-,15?/m0/s1
InChIKeyYYIBBJRQLUSNDX-SLTAFYQDSA-N
XLogP1.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.44
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-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride
CID 18621452
Diethyl 2-((4-benzylpiperidin-2-yl)methyl)malonate
CID 18621453
Ethyl 2-[2-(1,3-oxazinan-4-yl)-2-oxoethyl]-5-phenylpentanoate
CID 21025715
3-[Cyclopropyl(phenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 54140453
4-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid
CID 70435438
5-(3-Morpholin-4-ylpropyl)-3-(4-phenylbutanoyl)oxolane-2,4-dione
CID 90764905
(5R)-5-(2-phenylethyl)-3-[(2S)-pyrrolidine-2-carbonyl]oxolane-2,4-dione
CID 90792346
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
(5R)-5-(2-phenylethyl)-3-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
CID 91004722
tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91008710
tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate
CID 91137559

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione?
The IUPAC name of (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione (CID 90752221) is (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione.
What is the SMILES notation for (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione?
The canonical SMILES for (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione is O=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)C1CCCCN1.
What is the InChIKey of (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione?
The InChIKey is YYIBBJRQLUSNDX-SLTAFYQDSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16(13-8-4-5-11-19-13)15-17(21)14(23-18(15)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-15,19H,4-5,8-11H2/t13?,14-,15?/m0/s1.
What are the key properties of (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione?
(5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione has a molecular weight of 315.37 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-phenylethyl)-3-(piperidine-2-carbonyl)oxolane-2,4-dione is sourced from PubChem (CID 90752221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).