(3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate

C13H16N2O4 — CID 175299823

IUPAC(3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@@H]1C(=O)OC(=O)c1cccc(N)c1O
InChIInChI=1S/C13H16N2O4/c1-15-7-3-6-10(15)13(18)19-12(17)8-4-2-5-9(14)11(8)16/h2,4-5,10,16H,3,6-7,14H2,1H3/t10-/m1/s1
InChIKeyOCZZSZATKGJDOQ-SNVBAGLBSA-N
MW264.28 g/mol
LogP0.75
Rot. Bonds2

About (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate

(3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate (PubChem CID 175299823) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate
PubChem CID175299823
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@@H]1C(=O)OC(=O)c1cccc(N)c1O
InChIInChI=1S/C13H16N2O4/c1-15-7-3-6-10(15)13(18)19-12(17)8-4-2-5-9(14)11(8)16/h2,4-5,10,16H,3,6-7,14H2,1H3/t10-/m1/s1
InChIKeyOCZZSZATKGJDOQ-SNVBAGLBSA-N
XLogP0.75
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate
CID 113386626
cycloheptyl 3-amino-2-hydroxybenzoate
CID 113386635
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
(2-methylcyclohexyl) 3-amino-2-hydroxybenzoate
CID 113386632
(3-amino-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 89246142
(3-amino-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 58736699
2,2-dimethylpropanoyl 1-methylpyrrolidine-2-carboxylate
CID 174702557
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
[(1S,2S)-2-[(2S)-1-methylpyrrolidine-2-carbonyl]oxy-1,2-diphenylethyl] (2S)-1-methylpyrrolidine-2-carboxylate
CID 25157488
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
(3-amino-2-hydroxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 58736577

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate (CID 175299823) is (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate is CN1CCC[C@@H]1C(=O)OC(=O)c1cccc(N)c1O.
What is the InChIKey of (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is OCZZSZATKGJDOQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15-7-3-6-10(15)13(18)19-12(17)8-4-2-5-9(14)11(8)16/h2,4-5,10,16H,3,6-7,14H2,1H3/t10-/m1/s1.
What are the key properties of (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate?
(3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 175299823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).