2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid

C13H20N2O4 — CID 114093594

IUPAC2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid
SMILESCC1(C)CCC(O)(CNc2nc(C(=O)O)co2)CC1
InChIInChI=1S/C13H20N2O4/c1-12(2)3-5-13(18,6-4-12)8-14-11-15-9(7-19-11)10(16)17/h7,18H,3-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQXQGRHFEMRPHFO-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.12
Rot. Bonds4

About 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid

2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid (PubChem CID 114093594) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid
PubChem CID114093594
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid
SMILESCC1(C)CCC(O)(CNc2nc(C(=O)O)co2)CC1
InChIInChI=1S/C13H20N2O4/c1-12(2)3-5-13(18,6-4-12)8-14-11-15-9(7-19-11)10(16)17/h7,18H,3-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQXQGRHFEMRPHFO-UHFFFAOYSA-N
XLogP2.12
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid (CID 114093594) is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid is CC1(C)CCC(O)(CNc2nc(C(=O)O)co2)CC1.
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid?
The InChIKey is QXQGRHFEMRPHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-12(2)3-5-13(18,6-4-12)8-14-11-15-9(7-19-11)10(16)17/h7,18H,3-6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid?
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 114093594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).