tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate

C14H22N2O3 — CID 170903655

IUPACtert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2ncco2)CC1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-8-4-5-11(6-9-16)12-15-7-10-18-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1
InChIKeyIPXLRRUZKXDCAB-LLVKDONJSA-N
MW266.34 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate

tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate (PubChem CID 170903655) 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-2-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
PubChem CID170903655
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2ncco2)CC1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-8-4-5-11(6-9-16)12-15-7-10-18-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1
InChIKeyIPXLRRUZKXDCAB-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 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate
CID 170904619
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
CID 67460578
tert-butyl 4-[4-(1,3-oxazol-2-yl)-4-oxobutyl]piperidine-1-carboxylate
CID 16743430
tert-butyl 3-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-1-carboxylate
CID 139481930
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 4-(5-amino-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 95566122
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carboxylate
CID 175539338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate (CID 170903655) is tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2ncco2)CC1.
What is the InChIKey of tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate?
The InChIKey is IPXLRRUZKXDCAB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-8-4-5-11(6-9-16)12-15-7-10-18-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate?
tert-butyl (4R)-4-(1,3-oxazol-2-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-2-yl)azepane-1-carboxylate is sourced from PubChem (CID 170903655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).