ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate

C14H22N2O4 — CID 146044572

IUPACethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N[C@H]2CCCCCC[C@@H]2O)n1
InChIInChI=1S/C14H22N2O4/c1-2-19-13(18)11-9-20-14(16-11)15-10-7-5-3-4-6-8-12(10)17/h9-10,12,17H,2-8H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyDXENFQMHYMNGDM-JQWIXIFHSA-N
MW282.34 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate

ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate (PubChem CID 146044572) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate
PubChem CID146044572
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N[C@H]2CCCCCC[C@@H]2O)n1
InChIInChI=1S/C14H22N2O4/c1-2-19-13(18)11-9-20-14(16-11)15-10-7-5-3-4-6-8-12(10)17/h9-10,12,17H,2-8H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyDXENFQMHYMNGDM-JQWIXIFHSA-N
XLogP2.35
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate (CID 146044572) is ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(N[C@H]2CCCCCC[C@@H]2O)n1.
What is the InChIKey of ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate?
The InChIKey is DXENFQMHYMNGDM-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-2-19-13(18)11-9-20-14(16-11)15-10-7-5-3-4-6-8-12(10)17/h9-10,12,17H,2-8H2,1H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate?
ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 146044572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).