[(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate

C15H17NO5 — CID 71405910

IUPAC[(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10(17)20-13-8-14(19)16(15(13)21-11(2)18)9-12-6-4-3-5-7-12/h3-7,13,15H,8-9H2,1-2H3/t13-,15?/m0/s1
InChIKeyXPFXNHRDXARQRN-CFMCSPIPSA-N
MW291.30 g/mol
LogP1.24
Rot. Bonds4

About [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate

[(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate (PubChem CID 71405910) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
PubChem CID71405910
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10(17)20-13-8-14(19)16(15(13)21-11(2)18)9-12-6-4-3-5-7-12/h3-7,13,15H,8-9H2,1-2H3/t13-,15?/m0/s1
InChIKeyXPFXNHRDXARQRN-CFMCSPIPSA-N
XLogP1.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate (CID 71405910) is [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)CC(=O)N1Cc1ccccc1.
What is the InChIKey of [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is XPFXNHRDXARQRN-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(17)20-13-8-14(19)16(15(13)21-11(2)18)9-12-6-4-3-5-7-12/h3-7,13,15H,8-9H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
[(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 291.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 71405910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).