[(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate

C21H26N2O8 — CID 100940044

IUPAC[(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(=O)N(Cc2ccccc2)N1C(C)=O
InChIInChI=1S/C21H26N2O8/c1-13(24)23-18(10-20(28)22(23)11-17-8-6-5-7-9-17)21(31-16(4)27)19(30-15(3)26)12-29-14(2)25/h5-9,18-19,21H,10-12H2,1-4H3/t18-,19-,21+/m1/s1
InChIKeyBLJVOIRAZYWWLY-SBHAEUEKSA-N
MW434.45 g/mol
LogP0.98
Rot. Bonds8

About [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate

[(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 100940044) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate
PubChem CID100940044
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name[(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(=O)N(Cc2ccccc2)N1C(C)=O
InChIInChI=1S/C21H26N2O8/c1-13(24)23-18(10-20(28)22(23)11-17-8-6-5-7-9-17)21(31-16(4)27)19(30-15(3)26)12-29-14(2)25/h5-9,18-19,21H,10-12H2,1-4H3/t18-,19-,21+/m1/s1
InChIKeyBLJVOIRAZYWWLY-SBHAEUEKSA-N
XLogP0.98
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate (CID 100940044) is [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(=O)N(Cc2ccccc2)N1C(C)=O.
What is the InChIKey of [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate?
The InChIKey is BLJVOIRAZYWWLY-SBHAEUEKSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-13(24)23-18(10-20(28)22(23)11-17-8-6-5-7-9-17)21(31-16(4)27)19(30-15(3)26)12-29-14(2)25/h5-9,18-19,21H,10-12H2,1-4H3/t18-,19-,21+/m1/s1.
What are the key properties of [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate?
[(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 434.45 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 100940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).