2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid

C14H16N2O5 — CID 66369326

IUPAC2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CC3CCC(C2)O3)ccc1O
InChIInChI=1S/C14H16N2O5/c17-12-4-1-8(5-11(12)13(18)19)15-14(20)16-6-9-2-3-10(7-16)21-9/h1,4-5,9-10,17H,2-3,6-7H2,(H,15,20)(H,18,19)
InChIKeyRRMFIGBSRDMYIV-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.49
Rot. Bonds2

About 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid

2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (PubChem CID 66369326) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
PubChem CID66369326
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CC3CCC(C2)O3)ccc1O
InChIInChI=1S/C14H16N2O5/c17-12-4-1-8(5-11(12)13(18)19)15-14(20)16-6-9-2-3-10(7-16)21-9/h1,4-5,9-10,17H,2-3,6-7H2,(H,15,20)(H,18,19)
InChIKeyRRMFIGBSRDMYIV-UHFFFAOYSA-N
XLogP1.49
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-2-hydroxybenzoic acid
CID 104959655
5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyridine-3-carboxylic acid
CID 66371481
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 106670762
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66372267
5-[(1-acetylpiperidine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 108804438
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
5-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63654758
N-[3-[1-(methylamino)ethyl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 66370506
3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66371089
4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (CID 66369326) is 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is O=C(O)c1cc(NC(=O)N2CC3CCC(C2)O3)ccc1O.
What is the InChIKey of 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The InChIKey is RRMFIGBSRDMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-12-4-1-8(5-11(12)13(18)19)15-14(20)16-6-9-2-3-10(7-16)21-9/h1,4-5,9-10,17H,2-3,6-7H2,(H,15,20)(H,18,19).
What are the key properties of 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 66369326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).