2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid

C20H24N2O7 — CID 164920051

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nc3cc(C(=O)O)c(C(=O)O)cc3o2)CC1
InChIInChI=1S/C20H24N2O7/c1-20(2,3)29-19(27)22-6-4-11(5-7-22)8-16-21-14-9-12(17(23)24)13(18(25)26)10-15(14)28-16/h9-11H,4-8H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyCOKGYPXZVWXLLN-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.41
Rot. Bonds4

About 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid (PubChem CID 164920051) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid
PubChem CID164920051
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nc3cc(C(=O)O)c(C(=O)O)cc3o2)CC1
InChIInChI=1S/C20H24N2O7/c1-20(2,3)29-19(27)22-6-4-11(5-7-22)8-16-21-14-9-12(17(23)24)13(18(25)26)10-15(14)28-16/h9-11H,4-8H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyCOKGYPXZVWXLLN-UHFFFAOYSA-N
XLogP3.41
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 124907891
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664
tert-butyl 4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
CID 75526735
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid (CID 164920051) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2nc3cc(C(=O)O)c(C(=O)O)cc3o2)CC1.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid?
The InChIKey is COKGYPXZVWXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-20(2,3)29-19(27)22-6-4-11(5-7-22)8-16-21-14-9-12(17(23)24)13(18(25)26)10-15(14)28-16/h9-11H,4-8H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid?
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid has a molecular weight of 404.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid is sourced from PubChem (CID 164920051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).