5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid

C11H14N2O3 — CID 62943071

IUPAC5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
SMILESNc1ccc(N2CCC(O)C2)c(C(=O)O)c1
InChIInChI=1S/C11H14N2O3/c12-7-1-2-10(9(5-7)11(15)16)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2,(H,15,16)
InChIKeyHZDLXMDQOCDBGZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.54
Rot. Bonds2

About 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid

5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid (PubChem CID 62943071) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
PubChem CID62943071
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
SMILESNc1ccc(N2CCC(O)C2)c(C(=O)O)c1
InChIInChI=1S/C11H14N2O3/c12-7-1-2-10(9(5-7)11(15)16)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2,(H,15,16)
InChIKeyHZDLXMDQOCDBGZ-UHFFFAOYSA-N
XLogP0.54
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72699038
1-(4-amino-2-bromophenyl)pyrrolidin-3-ol
CID 62917357
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
CID 79689460
(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 53408258
1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol
CID 63736538
5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 63768627
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
5-amino-2-(3-phenylpyrrolidin-1-yl)benzamide
CID 62131789

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid (CID 62943071) is 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid is Nc1ccc(N2CCC(O)C2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid?
The InChIKey is HZDLXMDQOCDBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-7-1-2-10(9(5-7)11(15)16)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2,(H,15,16).
What are the key properties of 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid?
5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 62943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).