methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate

C8H14ClNO3 — CID 63680699

IUPACmethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(C)(C)CCl
InChIInChI=1S/C8H14ClNO3/c1-8(2,5-9)7(12)10-4-6(11)13-3/h4-5H2,1-3H3,(H,10,12)
InChIKeyJTPZZCCIBKOOBV-UHFFFAOYSA-N
MW207.66 g/mol
LogP0.54
Rot. Bonds4

About methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate

methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate (PubChem CID 63680699) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate
PubChem CID63680699
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Namemethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(C)(C)CCl
InChIInChI=1S/C8H14ClNO3/c1-8(2,5-9)7(12)10-4-6(11)13-3/h4-5H2,1-3H3,(H,10,12)
InChIKeyJTPZZCCIBKOOBV-UHFFFAOYSA-N
XLogP0.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate?
The IUPAC name of methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate (CID 63680699) is methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate?
The canonical SMILES for methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate is COC(=O)CNC(=O)C(C)(C)CCl.
What is the InChIKey of methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate?
The InChIKey is JTPZZCCIBKOOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3/c1-8(2,5-9)7(12)10-4-6(11)13-3/h4-5H2,1-3H3,(H,10,12).
What are the key properties of methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate?
methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate has a molecular weight of 207.66 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]acetate is sourced from PubChem (CID 63680699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).