3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid

C16H19NO4 — CID 129466556

IUPAC3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1
InChIInChI=1S/C16H19NO4/c18-15(13-9-12-4-5-14(13)21-12)17-7-6-10-2-1-3-11(8-10)16(19)20/h1-3,8,12-14H,4-7,9H2,(H,17,18)(H,19,20)/t12-,13+,14-/m1/s1
InChIKeyJSMDXJGGNOGZOE-HZSPNIEDSA-N
MW289.33 g/mol
LogP1.61
Rot. Bonds5

About 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid

3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129466556) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID129466556
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1
InChIInChI=1S/C16H19NO4/c18-15(13-9-12-4-5-14(13)21-12)17-7-6-10-2-1-3-11(8-10)16(19)20/h1-3,8,12-14H,4-7,9H2,(H,17,18)(H,19,20)/t12-,13+,14-/m1/s1
InChIKeyJSMDXJGGNOGZOE-HZSPNIEDSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid (CID 129466556) is 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1.
What is the InChIKey of 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JSMDXJGGNOGZOE-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(13-9-12-4-5-14(13)21-12)17-7-6-10-2-1-3-11(8-10)16(19)20/h1-3,8,12-14H,4-7,9H2,(H,17,18)(H,19,20)/t12-,13+,14-/m1/s1.
What are the key properties of 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129466556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).