methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate

C20H27N3O5 — CID 66873570

IUPACmethyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nc12
InChIInChI=1S/C20H27N3O5/c1-12-10-22(19(25)28-20(3,4)5)11-13(2)23(12)18-21-16-14(17(24)26-6)8-7-9-15(16)27-18/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m0/s1
InChIKeyYLMDOBMREIIVCP-STQMWFEESA-N
MW389.45 g/mol
LogP3.45
Rot. Bonds2

About methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate

methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate (PubChem CID 66873570) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
PubChem CID66873570
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nc12
InChIInChI=1S/C20H27N3O5/c1-12-10-22(19(25)28-20(3,4)5)11-13(2)23(12)18-21-16-14(17(24)26-6)8-7-9-15(16)27-18/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m0/s1
InChIKeyYLMDOBMREIIVCP-STQMWFEESA-N
XLogP3.45
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866
lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride
CID 173026707
tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 66874423
methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873859
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid
CID 69034816
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate
CID 66912098
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate (CID 66873570) is methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(N3[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nc12.
What is the InChIKey of methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is YLMDOBMREIIVCP-STQMWFEESA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-10-22(19(25)28-20(3,4)5)11-13(2)23(12)18-21-16-14(17(24)26-6)8-7-9-15(16)27-18/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m0/s1.
What are the key properties of methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 66873570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).