[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate

C18H23NO5 — CID 11244498

IUPAC[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23NO5/c1-12(20)23-15-9-14(16-11-22-18(2,3)24-16)19(17(15)21)10-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyVJMCHWDCUKMRPS-HRCADAONSA-N
MW333.38 g/mol
LogP1.87
Rot. Bonds4

About [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate

[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate (PubChem CID 11244498) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate
PubChem CID11244498
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23NO5/c1-12(20)23-15-9-14(16-11-22-18(2,3)24-16)19(17(15)21)10-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyVJMCHWDCUKMRPS-HRCADAONSA-N
XLogP1.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate with MolForge

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Related Compounds

L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 3042478
(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
CID 164638073
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
CID 11738743
(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 53494485
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 135013253
ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate
CID 139091310
Methyl 5-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 86806070
methyl (2S,5R)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 99790476
methyl (2S,5S)-5-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]oxolane-2-carboxylate
CID 99790478

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate (CID 11244498) is [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C[C@@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)C1=O.
What is the InChIKey of [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate?
The InChIKey is VJMCHWDCUKMRPS-HRCADAONSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12(20)23-15-9-14(16-11-22-18(2,3)24-16)19(17(15)21)10-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate?
[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate has a molecular weight of 333.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 11244498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).