tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate

C12H22ClNO4 — CID 134932735

IUPACtert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate
SMILESCCOC(NC(C)=O)(C(=O)OC(C)(C)C)C(C)Cl
InChIInChI=1S/C12H22ClNO4/c1-7-17-12(8(2)13,14-9(3)15)10(16)18-11(4,5)6/h8H,7H2,1-6H3,(H,14,15)
InChIKeyGKVFHTBGMHDAQR-UHFFFAOYSA-N
MW279.76 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate

tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate (PubChem CID 134932735) has the molecular formula C12H22ClNO4 and a molecular weight of 279.76 g/mol. Its IUPAC name is tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate.

Molecular Properties

Compound Nametert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate
PubChem CID134932735
Molecular FormulaC12H22ClNO4
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Nametert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate
SMILESCCOC(NC(C)=O)(C(=O)OC(C)(C)C)C(C)Cl
InChIInChI=1S/C12H22ClNO4/c1-7-17-12(8(2)13,14-9(3)15)10(16)18-11(4,5)6/h8H,7H2,1-6H3,(H,14,15)
InChIKeyGKVFHTBGMHDAQR-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
ethyl (2S)-2-acetamido-2-ethyl-3-methylbutanoate
CID 101214772
2-chloro-1,1,1-triethoxypropane
CID 152680412
tert-butyl 2-[butan-2-ylcarbamoyl(propanoyl)amino]-2-methylpropanoate
CID 134420095
tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate
CID 146082025
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
tert-butyl 2-acetamidobutanoate
CID 14390034
ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
CID 18680185
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
tert-butyl (2S)-2-[[(2S)-2-amino-2,3-dimethylbutanoyl]amino]-2,3-dimethylbutanoate
CID 11415372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate?
The IUPAC name of tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate (CID 134932735) is tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate.
What is the SMILES notation for tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate?
The canonical SMILES for tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate is CCOC(NC(C)=O)(C(=O)OC(C)(C)C)C(C)Cl.
What is the InChIKey of tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate?
The InChIKey is GKVFHTBGMHDAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO4/c1-7-17-12(8(2)13,14-9(3)15)10(16)18-11(4,5)6/h8H,7H2,1-6H3,(H,14,15).
What are the key properties of tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate?
tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate has a molecular weight of 279.76 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate is sourced from PubChem (CID 134932735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).