2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate

C14H21BrCl3NO5 — CID 122589469

IUPAC2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCC(=O)CBr)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H21BrCl3NO5/c1-13(2,3)24-12(22)19-10(6-4-5-9(20)7-15)11(21)23-8-14(16,17)18/h10H,4-8H2,1-3H3,(H,19,22)/t10-/m1/s1
InChIKeyARUSTGYMYLHKTC-SNVBAGLBSA-N
MW469.59 g/mol
LogP3.93
Rot. Bonds8

About 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate

2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate (PubChem CID 122589469) has the molecular formula C14H21BrCl3NO5 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
PubChem CID122589469
Molecular FormulaC14H21BrCl3NO5
Molecular Weight469.59 g/mol
Exact Mass466.97
IUPAC Name2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCC(=O)CBr)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H21BrCl3NO5/c1-13(2,3)24-12(22)19-10(6-4-5-9(20)7-15)11(21)23-8-14(16,17)18/h10H,4-8H2,1-3H3,(H,19,22)/t10-/m1/s1
InChIKeyARUSTGYMYLHKTC-SNVBAGLBSA-N
XLogP3.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate with MolForge

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Related Compounds

tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 159446148
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 170066211
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate?
The IUPAC name of 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate (CID 122589469) is 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate is CC(C)(C)OC(=O)N[C@H](CCCC(=O)CBr)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate?
The InChIKey is ARUSTGYMYLHKTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21BrCl3NO5/c1-13(2,3)24-12(22)19-10(6-4-5-9(20)7-15)11(21)23-8-14(16,17)18/h10H,4-8H2,1-3H3,(H,19,22)/t10-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate?
2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate has a molecular weight of 469.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate is sourced from PubChem (CID 122589469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).