2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid

C15H21N3O3 — CID 63174659

IUPAC2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
SMILESNc1ccc(N2CCC(N3CCOCC3)C2)cc1C(=O)O
InChIInChI=1S/C15H21N3O3/c16-14-2-1-11(9-13(14)15(19)20)18-4-3-12(10-18)17-5-7-21-8-6-17/h1-2,9,12H,3-8,10,16H2,(H,19,20)
InChIKeyVPDFDQFLBRNOLX-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.88
Rot. Bonds3

About 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid

2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid (PubChem CID 63174659) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
PubChem CID63174659
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
SMILESNc1ccc(N2CCC(N3CCOCC3)C2)cc1C(=O)O
InChIInChI=1S/C15H21N3O3/c16-14-2-1-11(9-13(14)15(19)20)18-4-3-12(10-18)17-5-7-21-8-6-17/h1-2,9,12H,3-8,10,16H2,(H,19,20)
InChIKeyVPDFDQFLBRNOLX-UHFFFAOYSA-N
XLogP0.88
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63170298
2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile
CID 102624315
2-chloro-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzenecarboximidamide
CID 63170463
N'-hydroxy-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzenecarboximidamide
CID 76986915
3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 107112174
2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
CID 21018337
1-[2-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]ethanone
CID 63170469
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150
(2-aminophenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 119946729
3,4-difluoro-2-(3-morpholin-4-ylpyrrolidin-1-yl)aniline
CID 63168232
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-bromobenzoic acid
CID 107282051

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid (CID 63174659) is 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid is Nc1ccc(N2CCC(N3CCOCC3)C2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The InChIKey is VPDFDQFLBRNOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-14-2-1-11(9-13(14)15(19)20)18-4-3-12(10-18)17-5-7-21-8-6-17/h1-2,9,12H,3-8,10,16H2,(H,19,20).
What are the key properties of 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 63174659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).