(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid

C20H22N2O6 — CID 162736902

IUPAC(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid
SMILESCC1CC(COC(=O)Nc2ccccc2)OC1=O.O=C(O)Nc1ccccc1
InChIInChI=1S/C13H15NO4.C7H7NO2/c1-9-7-11(18-12(9)15)8-17-13(16)14-10-5-3-2-4-6-10;9-7(10)8-6-4-2-1-3-5-6/h2-6,9,11H,7-8H2,1H3,(H,14,16);1-5,8H,(H,9,10)
InChIKeyLPLCKVQSDFWQPW-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.96
Rot. Bonds4

About (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid

(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid (PubChem CID 162736902) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid.

Molecular Properties

Compound Name(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid
PubChem CID162736902
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid
SMILESCC1CC(COC(=O)Nc2ccccc2)OC1=O.O=C(O)Nc1ccccc1
InChIInChI=1S/C13H15NO4.C7H7NO2/c1-9-7-11(18-12(9)15)8-17-13(16)14-10-5-3-2-4-6-10;9-7(10)8-6-4-2-1-3-5-6/h2-6,9,11H,7-8H2,1H3,(H,14,16);1-5,8H,(H,9,10)
InChIKeyLPLCKVQSDFWQPW-UHFFFAOYSA-N
XLogP3.96
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid?
The IUPAC name of (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid (CID 162736902) is (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid.
What is the SMILES notation for (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid?
The canonical SMILES for (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid is CC1CC(COC(=O)Nc2ccccc2)OC1=O.O=C(O)Nc1ccccc1.
What is the InChIKey of (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid?
The InChIKey is LPLCKVQSDFWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4.C7H7NO2/c1-9-7-11(18-12(9)15)8-17-13(16)14-10-5-3-2-4-6-10;9-7(10)8-6-4-2-1-3-5-6/h2-6,9,11H,7-8H2,1H3,(H,14,16);1-5,8H,(H,9,10).
What are the key properties of (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid?
(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid has a molecular weight of 386.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid is sourced from PubChem (CID 162736902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).