ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate

C14H18Cl3N3O3 — CID 85421418

IUPACethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate
SMILESCCCCCC#CC(NC(=O)C(Cl)(Cl)Cl)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C14H18Cl3N3O3/c1-3-5-6-7-8-9-10(19-13(22)14(15,16)17)11(20-18)12(21)23-4-2/h10H,3-7H2,1-2H3,(H,19,22)
InChIKeySWKTXQNUPFPNKP-UHFFFAOYSA-N
MW382.68 g/mol
LogP2.66
Rot. Bonds7

About ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate

ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate (PubChem CID 85421418) has the molecular formula C14H18Cl3N3O3 and a molecular weight of 382.68 g/mol. Its IUPAC name is ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate
PubChem CID85421418
Molecular FormulaC14H18Cl3N3O3
Molecular Weight382.68 g/mol
Exact Mass381.04
IUPAC Nameethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate
SMILESCCCCCC#CC(NC(=O)C(Cl)(Cl)Cl)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C14H18Cl3N3O3/c1-3-5-6-7-8-9-10(19-13(22)14(15,16)17)11(20-18)12(21)23-4-2/h10H,3-7H2,1-2H3,(H,19,22)
InChIKeySWKTXQNUPFPNKP-UHFFFAOYSA-N
XLogP2.66
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.68
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate
CID 139249998
ethyl (3R)-2-diazo-3-hydroxyheptanoate
CID 137316237
ethyl 3-hydroxy-2-methylideneundec-4-ynoate
CID 11172462
tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate
CID 122379648
tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate
CID 132579690
ethyl 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl 2-hydroxydec-4-ynoate
CID 101225070
ethyl 2-diazoundecanoate
CID 85177216
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl undec-5-ynoate
CID 135056494
ethyl 2-hydroxy-16-methylicos-14-ynoate
CID 91501871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate?
The IUPAC name of ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate (CID 85421418) is ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate.
What is the SMILES notation for ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate?
The canonical SMILES for ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate is CCCCCC#CC(NC(=O)C(Cl)(Cl)Cl)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate?
The InChIKey is SWKTXQNUPFPNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N3O3/c1-3-5-6-7-8-9-10(19-13(22)14(15,16)17)11(20-18)12(21)23-4-2/h10H,3-7H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate?
ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate has a molecular weight of 382.68 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate is sourced from PubChem (CID 85421418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).