2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C19H22ClN3O5 — CID 121415166

IUPAC2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.NCCO
InChIInChI=1S/C17H15ClN2O4.C2H7NO/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22;3-1-2-4/h2-4,7-10H,5-6H2,1H3,(H,21,22);4H,1-3H2/t10-;/m1./s1
InChIKeyFYONGIULSSQZKN-HNCPQSOCSA-N
MW407.85 g/mol
LogP2.97
Rot. Bonds7

About 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415166) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID121415166
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.NCCO
InChIInChI=1S/C17H15ClN2O4.C2H7NO/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22;3-1-2-4/h2-4,7-10H,5-6H2,1H3,(H,21,22);4H,1-3H2/t10-;/m1./s1
InChIKeyFYONGIULSSQZKN-HNCPQSOCSA-N
XLogP2.97
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415166) is 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.NCCO.
What is the InChIKey of 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is FYONGIULSSQZKN-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H15ClN2O4.C2H7NO/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22;3-1-2-4/h2-4,7-10H,5-6H2,1H3,(H,21,22);4H,1-3H2/t10-;/m1./s1.
What are the key properties of 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 407.85 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).