dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate

C16H20N2O6 — CID 3788789

IUPACdimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)NCC2CCCO2)cc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O6/c1-22-14(19)10-6-11(15(20)23-2)8-12(7-10)18-16(21)17-9-13-4-3-5-24-13/h6-8,13H,3-5,9H2,1-2H3,(H2,17,18,21)
InChIKeyRQTXZKYRMHPONP-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.56
Rot. Bonds5

About dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate

dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate (PubChem CID 3788789) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
PubChem CID3788789
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namedimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)NCC2CCCO2)cc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O6/c1-22-14(19)10-6-11(15(20)23-2)8-12(7-10)18-16(21)17-9-13-4-3-5-24-13/h6-8,13H,3-5,9H2,1-2H3,(H2,17,18,21)
InChIKeyRQTXZKYRMHPONP-UHFFFAOYSA-N
XLogP1.56
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate (CID 3788789) is dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)NCC2CCCO2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate?
The InChIKey is RQTXZKYRMHPONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-22-14(19)10-6-11(15(20)23-2)8-12(7-10)18-16(21)17-9-13-4-3-5-24-13/h6-8,13H,3-5,9H2,1-2H3,(H2,17,18,21).
What are the key properties of dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 3788789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).