2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid

C14H17NO3 — CID 114267362

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccccc1NCC1CC2CCC1O2
InChIInChI=1S/C14H17NO3/c16-14(17)11-3-1-2-4-12(11)15-8-9-7-10-5-6-13(9)18-10/h1-4,9-10,13,15H,5-8H2,(H,16,17)
InChIKeyCLFOBLBJIHWGBJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.36
Rot. Bonds4

About 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid

2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid (PubChem CID 114267362) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
PubChem CID114267362
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccccc1NCC1CC2CCC1O2
InChIInChI=1S/C14H17NO3/c16-14(17)11-3-1-2-4-12(11)15-8-9-7-10-5-6-13(9)18-10/h1-4,9-10,13,15H,5-8H2,(H,16,17)
InChIKeyCLFOBLBJIHWGBJ-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
CID 114267437
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80719402
2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 114267391
5-fluoro-2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 114267369
2-bromo-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130505200
1-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-3-(2-phenylethenylsulfonyl)urea
CID 54054705
4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
CID 166235895
(1R,2S,3R,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99843955
(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129374885
2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44S,45S,46S,47S,48S,49S,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-35-yl]methylamino]benzoic acid
CID 15968878
2-[[(1S,3R,5S,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40S,41R,42R,43R,44R,45S,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-40-[(2-carboxyanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-35-yl]methylamino]benzoic acid
CID 25082606
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid (CID 114267362) is 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid is O=C(O)c1ccccc1NCC1CC2CCC1O2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The InChIKey is CLFOBLBJIHWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(17)11-3-1-2-4-12(11)15-8-9-7-10-5-6-13(9)18-10/h1-4,9-10,13,15H,5-8H2,(H,16,17).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 114267362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).