tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate

C12H21NO3 — CID 121002766

IUPACtert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CO[C@H]1C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-11(2,3)9-13(7-8-15-9)10(14)16-12(4,5)6/h7-9H,1-6H3/t9-/m0/s1
InChIKeyPHTJNKZSZFADNI-VIFPVBQESA-N
MW227.30 g/mol
LogP3.10
Rot. Bonds

About tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate

tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate (PubChem CID 121002766) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate
PubChem CID121002766
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CO[C@H]1C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-11(2,3)9-13(7-8-15-9)10(14)16-12(4,5)6/h7-9H,1-6H3/t9-/m0/s1
InChIKeyPHTJNKZSZFADNI-VIFPVBQESA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-tert-butyl-2H-pyridine-1-carboxylate
CID 167590283
tert-butyl 2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 66545572
tert-butyl 2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 118329389
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 171048922
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679
tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
CID 102237910
tert-butyl (2S)-2-amino-5-methyl-2H-pyrazine-1-carboxylate
CID 95567113
tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167528401
tert-butyl 2-formyloxy-2,3-dihydropyrrole-1-carboxylate
CID 174840532
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate?
The IUPAC name of tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate (CID 121002766) is tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate is CC(C)(C)OC(=O)N1C=CO[C@H]1C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate?
The InChIKey is PHTJNKZSZFADNI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)9-13(7-8-15-9)10(14)16-12(4,5)6/h7-9H,1-6H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate?
tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate is sourced from PubChem (CID 121002766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).