methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate

C20H21N3O4 — CID 2209962

IUPACmethyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21N3O4/c1-27-19(25)16-6-2-3-7-17(16)22-20(26)21-15-10-8-14(9-11-15)18(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3,(H2,21,22,26)
InChIKeyIVXKZMRBPZUAHP-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate

methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate (PubChem CID 2209962) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
PubChem CID2209962
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21N3O4/c1-27-19(25)16-6-2-3-7-17(16)22-20(26)21-15-10-8-14(9-11-15)18(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3,(H2,21,22,26)
InChIKeyIVXKZMRBPZUAHP-UHFFFAOYSA-N
XLogP3.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate (CID 2209962) is methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate?
The InChIKey is IVXKZMRBPZUAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-27-19(25)16-6-2-3-7-17(16)22-20(26)21-15-10-8-14(9-11-15)18(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3,(H2,21,22,26).
What are the key properties of methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate?
methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate has a molecular weight of 367.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 2209962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).