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

C20H27NO4 — CID 59951651

IUPAC(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one
SMILESCC(=O)CN1C(=O)[C@@H](CCC2(C)OCCO2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO4/c1-15(22)14-21-18(12-16-6-4-3-5-7-16)13-17(19(21)23)8-9-20(2)24-10-11-25-20/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyCUKKRWJXKIIYIM-ZWKOTPCHSA-N
MW345.44 g/mol
LogP2.58
Rot. Bonds7

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

(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one (PubChem CID 59951651) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one
PubChem CID59951651
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one
SMILESCC(=O)CN1C(=O)[C@@H](CCC2(C)OCCO2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO4/c1-15(22)14-21-18(12-16-6-4-3-5-7-16)13-17(19(21)23)8-9-20(2)24-10-11-25-20/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyCUKKRWJXKIIYIM-ZWKOTPCHSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3(S)-(3-Fluorophenyl)-3-(3-[3-(2-methyl-[1,3]dioxolan-2-yl)-propyl]-2-oxo-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 15453760
1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 59963910
Ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate
CID 70232712
(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione
CID 11143282
1-[1-(3-Fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 20674648
1-benzyl-5(R)-methyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394777
1-benzyl-5(S)-benzyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394779
1-benzyl-5(S)-hydroxymethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)ethyl]-pyrrolidin-2-one
CID 18394780
1-benzyl-5(S)-iodomethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394781
5(S)-benzyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394801
4-Benzyl-3-[4-(2-methyl-1,3-dioxolan-2-yl)butanoyl]-1,3-oxazolidin-2-one
CID 18473012
4-Benzyl-3-[4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 18473025

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one (CID 59951651) is (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one is CC(=O)CN1C(=O)[C@@H](CCC2(C)OCCO2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one?
The InChIKey is CUKKRWJXKIIYIM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(22)14-21-18(12-16-6-4-3-5-7-16)13-17(19(21)23)8-9-20(2)24-10-11-25-20/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one?
(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one has a molecular weight of 345.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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]-1-(2-oxopropyl)pyrrolidin-2-one is sourced from PubChem (CID 59951651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).