methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate

C14H23N3O3 — CID 166726408

IUPACmethyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate
SMILESCC/N=C(\OC)[C@@H](N)CCCCCC(=O)c1ncco1
InChIInChI=1S/C14H23N3O3/c1-3-16-13(19-2)11(15)7-5-4-6-8-12(18)14-17-9-10-20-14/h9-11H,3-8,15H2,1-2H3/b16-13-/t11-/m0/s1
InChIKeyBQTTWMKIMATEPY-CQINNJSPSA-N
MW281.36 g/mol
LogP2.20
Rot. Bonds9

About methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate

methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate (PubChem CID 166726408) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate
PubChem CID166726408
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Namemethyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate
SMILESCC/N=C(\OC)[C@@H](N)CCCCCC(=O)c1ncco1
InChIInChI=1S/C14H23N3O3/c1-3-16-13(19-2)11(15)7-5-4-6-8-12(18)14-17-9-10-20-14/h9-11H,3-8,15H2,1-2H3/b16-13-/t11-/m0/s1
InChIKeyBQTTWMKIMATEPY-CQINNJSPSA-N
XLogP2.20
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate?
The IUPAC name of methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate (CID 166726408) is methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate.
What is the SMILES notation for methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate?
The canonical SMILES for methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate is CC/N=C(\OC)[C@@H](N)CCCCCC(=O)c1ncco1.
What is the InChIKey of methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate?
The InChIKey is BQTTWMKIMATEPY-CQINNJSPSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-16-13(19-2)11(15)7-5-4-6-8-12(18)14-17-9-10-20-14/h9-11H,3-8,15H2,1-2H3/b16-13-/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate?
methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate has a molecular weight of 281.36 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-N-ethyl-8-(1,3-oxazol-2-yl)-8-oxooctanimidate is sourced from PubChem (CID 166726408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).