oxan-2-ylmethyl azepane-2-carboxylate

C13H23NO3 — CID 64561712

IUPACoxan-2-ylmethyl azepane-2-carboxylate
SMILESO=C(OCC1CCCCO1)C1CCCCCN1
InChIInChI=1S/C13H23NO3/c15-13(12-7-2-1-4-8-14-12)17-10-11-6-3-5-9-16-11/h11-12,14H,1-10H2
InChIKeyAYWSRVGPLVHMTN-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.63
Rot. Bonds3

About oxan-2-ylmethyl azepane-2-carboxylate

oxan-2-ylmethyl azepane-2-carboxylate (PubChem CID 64561712) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is oxan-2-ylmethyl azepane-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl azepane-2-carboxylate
PubChem CID64561712
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameoxan-2-ylmethyl azepane-2-carboxylate
SMILESO=C(OCC1CCCCO1)C1CCCCCN1
InChIInChI=1S/C13H23NO3/c15-13(12-7-2-1-4-8-14-12)17-10-11-6-3-5-9-16-11/h11-12,14H,1-10H2
InChIKeyAYWSRVGPLVHMTN-UHFFFAOYSA-N
XLogP1.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-ylmethyl piperidine-2-carboxylate
CID 61279092
oxolan-2-ylmethyl (2R)-piperidine-2-carboxylate
CID 79034768
cyclopropylmethyl (2S)-piperidine-2-carboxylate
CID 66262951
oxan-2-ylmethyl (3S)-piperidine-3-carboxylate
CID 81126221
oxan-2-ylmethyl piperidine-3-carboxylate
CID 61279233
aminomethyl piperidine-2-carboxylate
CID 152636457
N-(oxolan-2-ylmethyl)piperidine-2-carboxamide
CID 18072457
[4-(oxan-2-ylmethoxy)piperidin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119341852
oxan-4-ylmethyl pyrrolidine-2-carboxylate
CID 62383642
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
oxan-2-ylmethyl 2-cyclohexyloxyacetate
CID 78888478

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl azepane-2-carboxylate?
The IUPAC name of oxan-2-ylmethyl azepane-2-carboxylate (CID 64561712) is oxan-2-ylmethyl azepane-2-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl azepane-2-carboxylate?
The canonical SMILES for oxan-2-ylmethyl azepane-2-carboxylate is O=C(OCC1CCCCO1)C1CCCCCN1.
What is the InChIKey of oxan-2-ylmethyl azepane-2-carboxylate?
The InChIKey is AYWSRVGPLVHMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c15-13(12-7-2-1-4-8-14-12)17-10-11-6-3-5-9-16-11/h11-12,14H,1-10H2.
What are the key properties of oxan-2-ylmethyl azepane-2-carboxylate?
oxan-2-ylmethyl azepane-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl azepane-2-carboxylate is sourced from PubChem (CID 64561712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).