2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid

C19H25N3O5 — CID 66873266

IUPAC2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C19H25N3O5/c1-11-9-21(18(25)27-19(3,4)5)10-12(2)22(11)17-20-15-13(16(23)24)7-6-8-14(15)26-17/h6-8,11-12H,9-10H2,1-5H3,(H,23,24)/t11-,12-/m1/s1
InChIKeyUFUKZIRHLDOYOY-VXGBXAGGSA-N
MW375.43 g/mol
LogP3.36
Rot. Bonds2

About 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid

2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 66873266) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID66873266
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C19H25N3O5/c1-11-9-21(18(25)27-19(3,4)5)10-12(2)22(11)17-20-15-13(16(23)24)7-6-8-14(15)26-17/h6-8,11-12H,9-10H2,1-5H3,(H,23,24)/t11-,12-/m1/s1
InChIKeyUFUKZIRHLDOYOY-VXGBXAGGSA-N
XLogP3.36
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
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
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
tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 66874423
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide
CID 143625848
tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate
CID 66912098
2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 76663259

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid (CID 66873266) is 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1c1nc2c(C(=O)O)cccc2o1.
What is the InChIKey of 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is UFUKZIRHLDOYOY-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-11-9-21(18(25)27-19(3,4)5)10-12(2)22(11)17-20-15-13(16(23)24)7-6-8-14(15)26-17/h6-8,11-12H,9-10H2,1-5H3,(H,23,24)/t11-,12-/m1/s1.
What are the key properties of 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 66873266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).