[[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate

C20H21NO6 — CID 24879337

IUPAC[[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)co1
InChIInChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)
InChIKeyVDFNZTMTSRBUGD-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.59
Rot. Bonds6

About [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate

[[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate (PubChem CID 24879337) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
PubChem CID24879337
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)co1
InChIInChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)
InChIKeyVDFNZTMTSRBUGD-UHFFFAOYSA-N
XLogP2.59
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
The IUPAC name of [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate (CID 24879337) is [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate.
What is the SMILES notation for [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
The canonical SMILES for [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate is CC(=O)OC(c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)co1.
What is the InChIKey of [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
The InChIKey is VDFNZTMTSRBUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25).
What are the key properties of [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
[[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate has a molecular weight of 371.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate is sourced from PubChem (CID 24879337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).