methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate

C14H17ClN2O4 — CID 110706569

IUPACmethyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCC2CCCO2)c1
InChIInChI=1S/C14H17ClN2O4/c1-20-13(18)9-4-5-11(15)12(7-9)17-14(19)16-8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,16,17,19)
InChIKeyRKXLOJOJMAFGQI-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.43
Rot. Bonds4

About methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate

methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate (PubChem CID 110706569) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
PubChem CID110706569
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCC2CCCO2)c1
InChIInChI=1S/C14H17ClN2O4/c1-20-13(18)9-4-5-11(15)12(7-9)17-14(19)16-8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,16,17,19)
InChIKeyRKXLOJOJMAFGQI-UHFFFAOYSA-N
XLogP2.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108943737
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47196268
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95177667
methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912534
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate (CID 110706569) is methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=O)NCC2CCCO2)c1.
What is the InChIKey of methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate?
The InChIKey is RKXLOJOJMAFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-20-13(18)9-4-5-11(15)12(7-9)17-14(19)16-8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,16,17,19).
What are the key properties of methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate?
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate has a molecular weight of 312.75 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 110706569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).