3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid

C14H15ClN2O4 — CID 66371089

IUPAC3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CC3CCC(C2)O3)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c15-11-5-8(13(18)19)1-4-12(11)16-14(20)17-6-9-2-3-10(7-17)21-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,20)(H,18,19)
InChIKeyVNROWOFIWOGLBJ-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.43
Rot. Bonds2

About 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid

3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (PubChem CID 66371089) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
PubChem CID66371089
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CC3CCC(C2)O3)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c15-11-5-8(13(18)19)1-4-12(11)16-14(20)17-6-9-2-3-10(7-17)21-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,20)(H,18,19)
InChIKeyVNROWOFIWOGLBJ-UHFFFAOYSA-N
XLogP2.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid with MolForge

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Related Compounds

4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679494
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
(3S)-N-[2-chloro-4-(methylcarbamoyl)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 97062321
(3R)-N-[2-chloro-4-(methylcarbamoyl)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 97062320
3-[(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)methyl]benzoic acid
CID 66371097
2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66369326
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (CID 66371089) is 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)N2CC3CCC(C2)O3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The InChIKey is VNROWOFIWOGLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c15-11-5-8(13(18)19)1-4-12(11)16-14(20)17-6-9-2-3-10(7-17)21-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,20)(H,18,19).
What are the key properties of 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid has a molecular weight of 310.74 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 66371089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).