tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate

C13H19Cl2NO4 — CID 166106055

IUPACtert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate
SMILESC=CC(=O)CC[C@H](NC(=O)C(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19Cl2NO4/c1-5-8(17)6-7-9(16-11(18)10(14)15)12(19)20-13(2,3)4/h5,9-10H,1,6-7H2,2-4H3,(H,16,18)/t9-/m0/s1
InChIKeyFGVWVEJFWWUNSZ-VIFPVBQESA-N
MW324.20 g/mol
LogP2.15
Rot. Bonds7

About tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate

tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate (PubChem CID 166106055) has the molecular formula C13H19Cl2NO4 and a molecular weight of 324.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate
PubChem CID166106055
Molecular FormulaC13H19Cl2NO4
Molecular Weight324.20 g/mol
Exact Mass323.07
IUPAC Nametert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate
SMILESC=CC(=O)CC[C@H](NC(=O)C(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19Cl2NO4/c1-5-8(17)6-7-9(16-11(18)10(14)15)12(19)20-13(2,3)4/h5,9-10H,1,6-7H2,2-4H3,(H,16,18)/t9-/m0/s1
InChIKeyFGVWVEJFWWUNSZ-VIFPVBQESA-N
XLogP2.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
CID 175634613
CID 171550193
CID 171550193
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
tert-butyl (2S,5S)-5-chloro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 73294082
4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 87722888
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate?
The IUPAC name of tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate (CID 166106055) is tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate is C=CC(=O)CC[C@H](NC(=O)C(Cl)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate?
The InChIKey is FGVWVEJFWWUNSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19Cl2NO4/c1-5-8(17)6-7-9(16-11(18)10(14)15)12(19)20-13(2,3)4/h5,9-10H,1,6-7H2,2-4H3,(H,16,18)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate?
tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate has a molecular weight of 324.20 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate is sourced from PubChem (CID 166106055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).