3-amino-4-pyrrolidin-3-yloxybenzoic acid

C11H14N2O3 — CID 117095811

IUPAC3-amino-4-pyrrolidin-3-yloxybenzoic acid
SMILESNc1cc(C(=O)O)ccc1OC1CCNC1
InChIInChI=1S/C11H14N2O3/c12-9-5-7(11(14)15)1-2-10(9)16-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6,12H2,(H,14,15)
InChIKeyZQLVZNMFUPTFHQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.71
Rot. Bonds3

About 3-amino-4-pyrrolidin-3-yloxybenzoic acid

3-amino-4-pyrrolidin-3-yloxybenzoic acid (PubChem CID 117095811) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-amino-4-pyrrolidin-3-yloxybenzoic acid.

Molecular Properties

Compound Name3-amino-4-pyrrolidin-3-yloxybenzoic acid
PubChem CID117095811
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-amino-4-pyrrolidin-3-yloxybenzoic acid
SMILESNc1cc(C(=O)O)ccc1OC1CCNC1
InChIInChI=1S/C11H14N2O3/c12-9-5-7(11(14)15)1-2-10(9)16-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6,12H2,(H,14,15)
InChIKeyZQLVZNMFUPTFHQ-UHFFFAOYSA-N
XLogP0.71
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-piperidin-3-yloxybenzoic acid
CID 117096713
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117095842
3-methoxy-4-[(3R)-pyrrolidin-3-yl]oxyaniline
CID 141190675
3-bromo-4-[(3S)-piperidin-3-yl]oxybenzamide
CID 82800343
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
CID 130471567
4-fluoro-3-[(3R)-pyrrolidin-3-yl]oxyaniline
CID 159690612
3-amino-4-formyloxybenzoic acid
CID 58574302
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
2-[(3S)-piperidin-3-yl]oxypyridine-4-carboxylic acid;hydrochloride
CID 161080685
3-(2,4-dibromophenoxy)pyrrolidine
CID 53409181
4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64740775

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-pyrrolidin-3-yloxybenzoic acid?
The IUPAC name of 3-amino-4-pyrrolidin-3-yloxybenzoic acid (CID 117095811) is 3-amino-4-pyrrolidin-3-yloxybenzoic acid.
What is the SMILES notation for 3-amino-4-pyrrolidin-3-yloxybenzoic acid?
The canonical SMILES for 3-amino-4-pyrrolidin-3-yloxybenzoic acid is Nc1cc(C(=O)O)ccc1OC1CCNC1.
What is the InChIKey of 3-amino-4-pyrrolidin-3-yloxybenzoic acid?
The InChIKey is ZQLVZNMFUPTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-9-5-7(11(14)15)1-2-10(9)16-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6,12H2,(H,14,15).
What are the key properties of 3-amino-4-pyrrolidin-3-yloxybenzoic acid?
3-amino-4-pyrrolidin-3-yloxybenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-pyrrolidin-3-yloxybenzoic acid is sourced from PubChem (CID 117095811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).