methyl 3-(pyrrolidine-1-carbonylamino)benzoate

C13H16N2O3 — CID 39732853

IUPACmethyl 3-(pyrrolidine-1-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C13H16N2O3/c1-18-12(16)10-5-4-6-11(9-10)14-13(17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H,14,17)
InChIKeyYQCLAMCQFGASND-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.10
Rot. Bonds2

About methyl 3-(pyrrolidine-1-carbonylamino)benzoate

methyl 3-(pyrrolidine-1-carbonylamino)benzoate (PubChem CID 39732853) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-(pyrrolidine-1-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidine-1-carbonylamino)benzoate
PubChem CID39732853
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 3-(pyrrolidine-1-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C13H16N2O3/c1-18-12(16)10-5-4-6-11(9-10)14-13(17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H,14,17)
InChIKeyYQCLAMCQFGASND-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

Analyze methyl 3-(pyrrolidine-1-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
CID 113105249
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
methyl 3-[[2-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109132315
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3810265
methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
CID 4997667
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113104756
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109289

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyrrolidine-1-carbonylamino)benzoate?
The IUPAC name of methyl 3-(pyrrolidine-1-carbonylamino)benzoate (CID 39732853) is methyl 3-(pyrrolidine-1-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(pyrrolidine-1-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(pyrrolidine-1-carbonylamino)benzoate is COC(=O)c1cccc(NC(=O)N2CCCC2)c1.
What is the InChIKey of methyl 3-(pyrrolidine-1-carbonylamino)benzoate?
The InChIKey is YQCLAMCQFGASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-12(16)10-5-4-6-11(9-10)14-13(17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H,14,17).
What are the key properties of methyl 3-(pyrrolidine-1-carbonylamino)benzoate?
methyl 3-(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 3-(pyrrolidine-1-carbonylamino)benzoate is sourced from PubChem (CID 39732853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).