[1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C21H21N3O4 — CID 46680864

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)OC(C)C(=O)NCc3ccccc3)c12
InChIInChI=1S/C21H21N3O4/c1-12-18-16(10-17(15-8-9-15)23-20(18)28-24-12)21(26)27-13(2)19(25)22-11-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11H2,1-2H3,(H,22,25)
InChIKeyHZWSYWNXXWFLIF-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.27
Rot. Bonds6

About [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46680864) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46680864
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)OC(C)C(=O)NCc3ccccc3)c12
InChIInChI=1S/C21H21N3O4/c1-12-18-16(10-17(15-8-9-15)23-20(18)28-24-12)21(26)27-13(2)19(25)22-11-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11H2,1-2H3,(H,22,25)
InChIKeyHZWSYWNXXWFLIF-UHFFFAOYSA-N
XLogP3.27
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 51868591
[1-(4-ethylanilino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681267
naphthalen-1-ylmethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776570
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35732339
6-cyclopropyl-N-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95158907
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42887003
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 51928731
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30394126
2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43056538
6-cyclopropyl-N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86990003
N-[(4-cyanophenyl)methyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46587247
[2-[benzyl(ethyl)amino]-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18132933

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46680864) is [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(C3CC3)cc(C(=O)OC(C)C(=O)NCc3ccccc3)c12.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is HZWSYWNXXWFLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-18-16(10-17(15-8-9-15)23-20(18)28-24-12)21(26)27-13(2)19(25)22-11-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11H2,1-2H3,(H,22,25).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46680864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).