[(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate

C18H19N3O4 — CID 97236257

IUPAC[(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
SMILESO=C(OC[C@H]1CCCN1)c1cccc(NC(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C18H19N3O4/c22-17(16-8-1-2-10-21(16)24)20-14-6-3-5-13(11-14)18(23)25-12-15-7-4-9-19-15/h1-3,5-6,8,10-11,15,19H,4,7,9,12H2,(H,20,22)/t15-/m1/s1
InChIKeyHHVHHGIRYCQDKO-OAHLLOKOSA-N
MW341.37 g/mol
LogP1.48
Rot. Bonds5

About [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate

[(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate (PubChem CID 97236257) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
PubChem CID97236257
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
SMILESO=C(OC[C@H]1CCCN1)c1cccc(NC(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C18H19N3O4/c22-17(16-8-1-2-10-21(16)24)20-14-6-3-5-13(11-14)18(23)25-12-15-7-4-9-19-15/h1-3,5-6,8,10-11,15,19H,4,7,9,12H2,(H,20,22)/t15-/m1/s1
InChIKeyHHVHHGIRYCQDKO-OAHLLOKOSA-N
XLogP1.48
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
CID 84589350
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
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
(5-oxopyrrolidin-2-yl)methyl 3-(cyclohexanecarbonylamino)benzoate
CID 78877222
N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119510692
3-(3-piperidin-2-ylpropanoylamino)benzamide
CID 62211801
3-[(2-methylcyclopropanecarbonyl)amino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513177
pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate
CID 167876114
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
4-benzamido-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513146

Frequently Asked Questions

What is the IUPAC name of [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
The IUPAC name of [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate (CID 97236257) is [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate.
What is the SMILES notation for [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
The canonical SMILES for [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate is O=C(OC[C@H]1CCCN1)c1cccc(NC(=O)c2cccc[n+]2[O-])c1.
What is the InChIKey of [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
The InChIKey is HHVHHGIRYCQDKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(16-8-1-2-10-21(16)24)20-14-6-3-5-13(11-14)18(23)25-12-15-7-4-9-19-15/h1-3,5-6,8,10-11,15,19H,4,7,9,12H2,(H,20,22)/t15-/m1/s1.
What are the key properties of [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
[(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate has a molecular weight of 341.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pyrrolidin-2-yl]methyl 3-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate is sourced from PubChem (CID 97236257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).