tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate

C14H22N2O3 — CID 170904619

IUPACtert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cnco2)CC1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-7-4-5-11(6-8-16)12-9-15-10-18-12/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyXVWNLUPWPJVHID-LLVKDONJSA-N
MW266.34 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate

tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate (PubChem CID 170904619) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate
PubChem CID170904619
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cnco2)CC1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-7-4-5-11(6-8-16)12-9-15-10-18-12/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyXVWNLUPWPJVHID-LLVKDONJSA-N
XLogP3.18
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 4-[4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate
CID 171824216
tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 178200886
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 4-(2-chlorofuro[2,3-b]pyrazin-6-yl)piperidine-1-carboxylate
CID 86674884
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate
CID 171692284

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate (CID 170904619) is tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2cnco2)CC1.
What is the InChIKey of tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate?
The InChIKey is XVWNLUPWPJVHID-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-7-4-5-11(6-8-16)12-9-15-10-18-12/h9-11H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate?
tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate is sourced from PubChem (CID 170904619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).