(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one

C17H23NO3 — CID 18394801

IUPAC(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CC[C@H]2C[C@@H](Cc3ccccc3)NC2=O)OCCO1
InChIInChI=1S/C17H23NO3/c1-17(20-9-10-21-17)8-7-14-12-15(18-16(14)19)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyOOKCHKWCVFMJFF-LSDHHAIUSA-N
MW289.37 g/mol
LogP2.28
Rot. Bonds5

About (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one

(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (PubChem CID 18394801) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
PubChem CID18394801
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CC[C@H]2C[C@@H](Cc3ccccc3)NC2=O)OCCO1
InChIInChI=1S/C17H23NO3/c1-17(20-9-10-21-17)8-7-14-12-15(18-16(14)19)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyOOKCHKWCVFMJFF-LSDHHAIUSA-N
XLogP2.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-dioxaspiro[4.5]dec-6-yl)-N-(1-phenylethyl)acetamide
CID 86002440
1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 59963910
N-benzyl-3-(1,4-dioxaspiro[4.5]dec-6-yl)propionamide
CID 11358583
N-benzyl-3-(1,4-dioxaspiro[4.4]non-6-yl)propionamide
CID 11369751
(3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one
CID 134834730
1-[1-(3-Fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 20674648
N-[2-(4-fluorophenyl)ethyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112529098
N-[2-(2-fluorophenyl)ethyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112529364
N-[2-(3-fluorophenyl)ethyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112529502
N-[1-(4-fluorophenyl)-3-methylbutan-2-yl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
CID 121557342
(9R)-N-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
CID 124876999
(9S)-N-[(2R)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
CID 124877000

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (CID 18394801) is (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is CC1(CC[C@H]2C[C@@H](Cc3ccccc3)NC2=O)OCCO1.
What is the InChIKey of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The InChIKey is OOKCHKWCVFMJFF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(20-9-10-21-17)8-7-14-12-15(18-16(14)19)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,19)/t14-,15+/m0/s1.
What are the key properties of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one has a molecular weight of 289.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 18394801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).