tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate

C16H26N2O4 — CID 167948350

IUPACtert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate
SMILESCC1(C)CC[C@@H](O)[C@H](Nc2ncc(C(=O)OC(C)(C)C)o2)C1
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-13(20)12-9-17-14(21-12)18-10-8-16(4,5)7-6-11(10)19/h9-11,19H,6-8H2,1-5H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyXQCFIKUATNXWLJ-GHMZBOCLSA-N
MW310.39 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate

tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate (PubChem CID 167948350) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate
PubChem CID167948350
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate
SMILESCC1(C)CC[C@@H](O)[C@H](Nc2ncc(C(=O)OC(C)(C)C)o2)C1
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-13(20)12-9-17-14(21-12)18-10-8-16(4,5)7-6-11(10)19/h9-11,19H,6-8H2,1-5H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyXQCFIKUATNXWLJ-GHMZBOCLSA-N
XLogP2.98
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate (CID 167948350) is tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate is CC1(C)CC[C@@H](O)[C@H](Nc2ncc(C(=O)OC(C)(C)C)o2)C1.
What is the InChIKey of tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate?
The InChIKey is XQCFIKUATNXWLJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-15(2,3)22-13(20)12-9-17-14(21-12)18-10-8-16(4,5)7-6-11(10)19/h9-11,19H,6-8H2,1-5H3,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate?
tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R,2R)-2-hydroxy-5,5-dimethylcyclohexyl]amino]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 167948350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).