4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid

C19H25N3O3 — CID 71694284

IUPAC4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid
SMILESCC(C)(C)c1cnc([C@@H]2COCCN2Cc2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)16-10-20-17(21-16)15-12-25-9-8-22(15)11-13-4-6-14(7-5-13)18(23)24/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,20,21)(H,23,24)/t15-/m0/s1
InChIKeyIDPXSZPQENBHTG-HNNXBMFYSA-N
MW343.43 g/mol
LogP2.98
Rot. Bonds4

About 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid

4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid (PubChem CID 71694284) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid
PubChem CID71694284
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid
SMILESCC(C)(C)c1cnc([C@@H]2COCCN2Cc2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)16-10-20-17(21-16)15-12-25-9-8-22(15)11-13-4-6-14(7-5-13)18(23)24/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,20,21)(H,23,24)/t15-/m0/s1
InChIKeyIDPXSZPQENBHTG-HNNXBMFYSA-N
XLogP2.98
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid (CID 71694284) is 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid is CC(C)(C)c1cnc([C@@H]2COCCN2Cc2ccc(C(=O)O)cc2)[nH]1.
What is the InChIKey of 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid?
The InChIKey is IDPXSZPQENBHTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)16-10-20-17(21-16)15-12-25-9-8-22(15)11-13-4-6-14(7-5-13)18(23)24/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,20,21)(H,23,24)/t15-/m0/s1.
What are the key properties of 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid?
4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 71694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).