pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate

C18H21N3O3 — CID 84589350

IUPACpyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
SMILESCn1cccc1C(=O)Nc1cccc(C(=O)OCC2CCCN2)c1
InChIInChI=1S/C18H21N3O3/c1-21-10-4-8-16(21)17(22)20-14-6-2-5-13(11-14)18(23)24-12-15-7-3-9-19-15/h2,4-6,8,10-11,15,19H,3,7,9,12H2,1H3,(H,20,22)
InChIKeyKAEVSZPKNNGCKH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.19
Rot. Bonds5

About pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate

pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate (PubChem CID 84589350) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
PubChem CID84589350
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namepyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
SMILESCn1cccc1C(=O)Nc1cccc(C(=O)OCC2CCCN2)c1
InChIInChI=1S/C18H21N3O3/c1-21-10-4-8-16(21)17(22)20-14-6-2-5-13(11-14)18(23)24-12-15-7-3-9-19-15/h2,4-6,8,10-11,15,19H,3,7,9,12H2,1H3,(H,20,22)
InChIKeyKAEVSZPKNNGCKH-UHFFFAOYSA-N
XLogP2.19
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
CID 97236257
1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104955194
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[[(2R)-piperidin-2-yl]methoxy]phenyl]-1-methylpyrrole-2-carboxamide
CID 163276974
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate
CID 56528510
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
N-[3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]acetamide;hydrochloride
CID 67804532
N-ethyl-3-[(2-pyrrolidin-2-ylacetyl)amino]benzamide
CID 61364037
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543101
3-(3-piperidin-2-ylpropanoylamino)benzamide
CID 62211801
N-(3-acetylphenyl)-3-piperidin-2-ylpropanamide
CID 62210606
3-[(2-methylcyclopropanecarbonyl)amino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513177

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
The IUPAC name of pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate (CID 84589350) is pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate.
What is the SMILES notation for pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
The canonical SMILES for pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate is Cn1cccc1C(=O)Nc1cccc(C(=O)OCC2CCCN2)c1.
What is the InChIKey of pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
The InChIKey is KAEVSZPKNNGCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21-10-4-8-16(21)17(22)20-14-6-2-5-13(11-14)18(23)24-12-15-7-3-9-19-15/h2,4-6,8,10-11,15,19H,3,7,9,12H2,1H3,(H,20,22).
What are the key properties of pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 84589350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).