tert-butyl 2-(1,4-oxazepan-4-yl)propanoate

C12H23NO3 — CID 64687533

IUPACtert-butyl 2-(1,4-oxazepan-4-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCCOCC1
InChIInChI=1S/C12H23NO3/c1-10(11(14)16-12(2,3)4)13-6-5-8-15-9-7-13/h10H,5-9H2,1-4H3
InChIKeyVKPUYFRQENDPEX-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.44
Rot. Bonds2

About tert-butyl 2-(1,4-oxazepan-4-yl)propanoate

tert-butyl 2-(1,4-oxazepan-4-yl)propanoate (PubChem CID 64687533) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 2-(1,4-oxazepan-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1,4-oxazepan-4-yl)propanoate
PubChem CID64687533
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 2-(1,4-oxazepan-4-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCCOCC1
InChIInChI=1S/C12H23NO3/c1-10(11(14)16-12(2,3)4)13-6-5-8-15-9-7-13/h10H,5-9H2,1-4H3
InChIKeyVKPUYFRQENDPEX-UHFFFAOYSA-N
XLogP1.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,4-oxazepan-4-yl)propanoate?
The IUPAC name of tert-butyl 2-(1,4-oxazepan-4-yl)propanoate (CID 64687533) is tert-butyl 2-(1,4-oxazepan-4-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(1,4-oxazepan-4-yl)propanoate?
The canonical SMILES for tert-butyl 2-(1,4-oxazepan-4-yl)propanoate is CC(C(=O)OC(C)(C)C)N1CCCOCC1.
What is the InChIKey of tert-butyl 2-(1,4-oxazepan-4-yl)propanoate?
The InChIKey is VKPUYFRQENDPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(11(14)16-12(2,3)4)13-6-5-8-15-9-7-13/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(1,4-oxazepan-4-yl)propanoate?
tert-butyl 2-(1,4-oxazepan-4-yl)propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,4-oxazepan-4-yl)propanoate is sourced from PubChem (CID 64687533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).