2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate

C18H30Cl3N3O4 — CID 123712065

IUPAC2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
SMILESCCCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C
InChIInChI=1S/C18H30Cl3N3O4/c1-5-7-13(11(2)3)15(25)22-12(4)16(26)24-9-6-8-14(23-24)17(27)28-10-18(19,20)21/h11-14,23H,5-10H2,1-4H3,(H,22,25)
InChIKeyUZSJKTCGKKIDFA-UHFFFAOYSA-N
MW458.81 g/mol
LogP2.97
Rot. Bonds8

About 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate (PubChem CID 123712065) has the molecular formula C18H30Cl3N3O4 and a molecular weight of 458.81 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
PubChem CID123712065
Molecular FormulaC18H30Cl3N3O4
Molecular Weight458.81 g/mol
Exact Mass457.13
IUPAC Name2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
SMILESCCCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C
InChIInChI=1S/C18H30Cl3N3O4/c1-5-7-13(11(2)3)15(25)22-12(4)16(26)24-9-6-8-14(23-24)17(27)28-10-18(19,20)21/h11-14,23H,5-10H2,1-4H3,(H,22,25)
InChIKeyUZSJKTCGKKIDFA-UHFFFAOYSA-N
XLogP2.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.81
LogP ≤ 52.97
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 (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-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
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
methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123693599
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
CID 123225420
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate (CID 123712065) is 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate is CCCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.
What is the InChIKey of 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate?
The InChIKey is UZSJKTCGKKIDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Cl3N3O4/c1-5-7-13(11(2)3)15(25)22-12(4)16(26)24-9-6-8-14(23-24)17(27)28-10-18(19,20)21/h11-14,23H,5-10H2,1-4H3,(H,22,25).
What are the key properties of 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate has a molecular weight of 458.81 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123712065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).