[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate

C16H21N3O4 — CID 9383615

IUPAC[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)on1
InChIInChI=1S/C16H21N3O4/c1-11-9-13(23-18-11)15(21)22-12(2)14(20)19(3)16(10-17)7-5-4-6-8-16/h9,12H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyBXLAOHNDOYUOEU-GFCCVEGCSA-N
MW319.36 g/mol
LogP2.21
Rot. Bonds4

About [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 9383615) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID9383615
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)on1
InChIInChI=1S/C16H21N3O4/c1-11-9-13(23-18-11)15(21)22-12(2)14(20)19(3)16(10-17)7-5-4-6-8-16/h9,12H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyBXLAOHNDOYUOEU-GFCCVEGCSA-N
XLogP2.21
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate (CID 9383615) is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)on1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is BXLAOHNDOYUOEU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11-9-13(23-18-11)15(21)22-12(2)14(20)19(3)16(10-17)7-5-4-6-8-16/h9,12H,4-8H2,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate?
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 9383615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).