methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate

C22H23N3O5 — CID 97251352

IUPACmethyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)c1cccc(O)c1
InChIInChI=1S/C22H23N3O5/c1-11(2)18-17-15(10-16(12-7-8-12)23-21(17)30-25-18)20(27)24-19(22(28)29-3)13-5-4-6-14(26)9-13/h4-6,9-12,19,26H,7-8H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyBUMUOHCGALTVTF-LJQANCHMSA-N
MW409.44 g/mol
LogP3.57
Rot. Bonds6

About methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate

methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate (PubChem CID 97251352) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate
PubChem CID97251352
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)c1cccc(O)c1
InChIInChI=1S/C22H23N3O5/c1-11(2)18-17-15(10-16(12-7-8-12)23-21(17)30-25-18)20(27)24-19(22(28)29-3)13-5-4-6-14(26)9-13/h4-6,9-12,19,26H,7-8H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyBUMUOHCGALTVTF-LJQANCHMSA-N
XLogP3.57
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate?
The IUPAC name of methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate (CID 97251352) is methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate?
The canonical SMILES for methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate is COC(=O)[C@H](NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)c1cccc(O)c1.
What is the InChIKey of methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate?
The InChIKey is BUMUOHCGALTVTF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-11(2)18-17-15(10-16(12-7-8-12)23-21(17)30-25-18)20(27)24-19(22(28)29-3)13-5-4-6-14(26)9-13/h4-6,9-12,19,26H,7-8H2,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate?
methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate has a molecular weight of 409.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-(3-hydroxyphenyl)acetate is sourced from PubChem (CID 97251352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).