methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate

C14H18N2O3 — CID 55149872

IUPACmethyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)C1CCNC1
InChIInChI=1S/C14H18N2O3/c1-9-3-4-12(11(7-9)14(18)19-2)16-13(17)10-5-6-15-8-10/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyRXSTWMAQZSSCHE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.33
Rot. Bonds3

About methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate

methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate (PubChem CID 55149872) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate
PubChem CID55149872
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)C1CCNC1
InChIInChI=1S/C14H18N2O3/c1-9-3-4-12(11(7-9)14(18)19-2)16-13(17)10-5-6-15-8-10/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyRXSTWMAQZSSCHE-UHFFFAOYSA-N
XLogP1.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 5-methyl-2-[(4-methylcyclohexanecarbonyl)amino]benzoate
CID 143625975
methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
CID 64767203
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
methyl 5-methyl-2-(oxolane-3-carbonylamino)benzoate
CID 61278907
methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride
CID 119840974
methyl 5-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 60921850
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119794128
N-(2-fluoro-4-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119263786
methyl 5-methyl-2-[(3-methylpiperidine-2-carbonyl)amino]benzoate
CID 107067304
methyl 4,5-dimethoxy-2-(piperidine-3-carbonylamino)benzoate;hydrochloride
CID 119265013
N-(2-methoxy-4-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119298753

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate?
The IUPAC name of methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate (CID 55149872) is methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate is COC(=O)c1cc(C)ccc1NC(=O)C1CCNC1.
What is the InChIKey of methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate?
The InChIKey is RXSTWMAQZSSCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-3-4-12(11(7-9)14(18)19-2)16-13(17)10-5-6-15-8-10/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate?
methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate has a molecular weight of 262.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate is sourced from PubChem (CID 55149872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).