methyl 2-(pyrrolidine-1-carbonylamino)benzoate

C13H16N2O3 — CID 972150

IUPACmethyl 2-(pyrrolidine-1-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C13H16N2O3/c1-18-12(16)10-6-2-3-7-11(10)14-13(17)15-8-4-5-9-15/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,17)
InChIKeyIYXOSKPDLADODM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.10
Rot. Bonds2

About methyl 2-(pyrrolidine-1-carbonylamino)benzoate

methyl 2-(pyrrolidine-1-carbonylamino)benzoate (PubChem CID 972150) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-(pyrrolidine-1-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(pyrrolidine-1-carbonylamino)benzoate
PubChem CID972150
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-(pyrrolidine-1-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCC1
InChIInChI=1S/C13H16N2O3/c1-18-12(16)10-6-2-3-7-11(10)14-13(17)15-8-4-5-9-15/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,17)
InChIKeyIYXOSKPDLADODM-UHFFFAOYSA-N
XLogP2.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyrrolidine-1-carbonylamino)benzoate?
The IUPAC name of methyl 2-(pyrrolidine-1-carbonylamino)benzoate (CID 972150) is methyl 2-(pyrrolidine-1-carbonylamino)benzoate.
What is the SMILES notation for methyl 2-(pyrrolidine-1-carbonylamino)benzoate?
The canonical SMILES for methyl 2-(pyrrolidine-1-carbonylamino)benzoate is COC(=O)c1ccccc1NC(=O)N1CCCC1.
What is the InChIKey of methyl 2-(pyrrolidine-1-carbonylamino)benzoate?
The InChIKey is IYXOSKPDLADODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-12(16)10-6-2-3-7-11(10)14-13(17)15-8-4-5-9-15/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,17).
What are the key properties of methyl 2-(pyrrolidine-1-carbonylamino)benzoate?
methyl 2-(pyrrolidine-1-carbonylamino)benzoate has a molecular weight of 248.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyrrolidine-1-carbonylamino)benzoate is sourced from PubChem (CID 972150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).