ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate

C16H18FN3O4 — CID 72594823

IUPACethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1cc(CN2CCOCC2)ccc1F
InChIInChI=1S/C16H18FN3O4/c1-2-24-16(22)14(19-18)15(21)12-9-11(3-4-13(12)17)10-20-5-7-23-8-6-20/h3-4,9H,2,5-8,10H2,1H3
InChIKeyYEVAMVDCAMQUEX-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.07
Rot. Bonds6

About ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate

ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate (PubChem CID 72594823) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate
PubChem CID72594823
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Nameethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1cc(CN2CCOCC2)ccc1F
InChIInChI=1S/C16H18FN3O4/c1-2-24-16(22)14(19-18)15(21)12-9-11(3-4-13(12)17)10-20-5-7-23-8-6-20/h3-4,9H,2,5-8,10H2,1H3
InChIKeyYEVAMVDCAMQUEX-UHFFFAOYSA-N
XLogP1.07
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate (CID 72594823) is ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)c1cc(CN2CCOCC2)ccc1F.
What is the InChIKey of ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate?
The InChIKey is YEVAMVDCAMQUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-2-24-16(22)14(19-18)15(21)12-9-11(3-4-13(12)17)10-20-5-7-23-8-6-20/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate?
ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate has a molecular weight of 335.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 72594823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).