2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate

C11H18Cl3N3O3 — CID 130196086

IUPAC2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
SMILESCN[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C11H18Cl3N3O3/c1-7(15-2)9(18)17-5-3-4-8(16-17)10(19)20-6-11(12,13)14/h7-8,15-16H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyKOIARNAYBVTTCH-YUMQZZPRSA-N
MW346.64 g/mol
LogP1.00
Rot. Bonds4

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate (PubChem CID 130196086) has the molecular formula C11H18Cl3N3O3 and a molecular weight of 346.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
PubChem CID130196086
Molecular FormulaC11H18Cl3N3O3
Molecular Weight346.64 g/mol
Exact Mass345.04
IUPAC Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
SMILESCN[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C11H18Cl3N3O3/c1-7(15-2)9(18)17-5-3-4-8(16-17)10(19)20-6-11(12,13)14/h7-8,15-16H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyKOIARNAYBVTTCH-YUMQZZPRSA-N
XLogP1.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.64
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
CID 123225420
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate
CID 163759901
2-methylpropyl 1-(2-methylpropanoyl)diazinane-3-carboxylate
CID 123584168
hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 157133147
2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123523611

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate (CID 130196086) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate is CN[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate?
The InChIKey is KOIARNAYBVTTCH-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18Cl3N3O3/c1-7(15-2)9(18)17-5-3-4-8(16-17)10(19)20-6-11(12,13)14/h7-8,15-16H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate has a molecular weight of 346.64 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 130196086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).