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

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Related Compounds

dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 119673692
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673691
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47196268
2-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119701961
methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108960123
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992

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).