diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate

C11H16Cl3NO6 — CID 2777984

IUPACdiethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO6/c1-4-20-8(16)6(9(17)21-5-2)7(11(12,13)14)15-10(18)19-3/h6-7H,4-5H2,1-3H3,(H,15,18)
InChIKeySNCKPYPSYRJYTP-UHFFFAOYSA-N
MW364.61 g/mol
LogP1.82
Rot. Bonds6

About diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate

diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate (PubChem CID 2777984) has the molecular formula C11H16Cl3NO6 and a molecular weight of 364.61 g/mol. Its IUPAC name is diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate
PubChem CID2777984
Molecular FormulaC11H16Cl3NO6
Molecular Weight364.61 g/mol
Exact Mass363.00
IUPAC Namediethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO6/c1-4-20-8(16)6(9(17)21-5-2)7(11(12,13)14)15-10(18)19-3/h6-7H,4-5H2,1-3H3,(H,15,18)
InChIKeySNCKPYPSYRJYTP-UHFFFAOYSA-N
XLogP1.82
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
CID 102170302
diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
CID 10598033
ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
CID 170946491
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183
4,4,4-trichloro-3-ethoxycarbonylbutanoic acid
CID 174430485
methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate
CID 3625569
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
methyl N-[1-(methoxycarbonylamino)butyl]carbamate
CID 174942846

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate (CID 2777984) is diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(NC(=O)OC)C(Cl)(Cl)Cl.
What is the InChIKey of diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate?
The InChIKey is SNCKPYPSYRJYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl3NO6/c1-4-20-8(16)6(9(17)21-5-2)7(11(12,13)14)15-10(18)19-3/h6-7H,4-5H2,1-3H3,(H,15,18).
What are the key properties of diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate?
diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate has a molecular weight of 364.61 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate is sourced from PubChem (CID 2777984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).