2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate

C8H15ClN2O3 — CID 83209558

IUPAC2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate
SMILESCC(C)(CCl)C(=O)NCCOC(N)=O
InChIInChI=1S/C8H15ClN2O3/c1-8(2,5-9)6(12)11-3-4-14-7(10)13/h3-5H2,1-2H3,(H2,10,13)(H,11,12)
InChIKeyYCLKBHQDFDQMAB-UHFFFAOYSA-N
MW222.67 g/mol
LogP0.46
Rot. Bonds5

About 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate

2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate (PubChem CID 83209558) has the molecular formula C8H15ClN2O3 and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate
PubChem CID83209558
Molecular FormulaC8H15ClN2O3
Molecular Weight222.67 g/mol
Exact Mass222.08
IUPAC Name2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate
SMILESCC(C)(CCl)C(=O)NCCOC(N)=O
InChIInChI=1S/C8H15ClN2O3/c1-8(2,5-9)6(12)11-3-4-14-7(10)13/h3-5H2,1-2H3,(H2,10,13)(H,11,12)
InChIKeyYCLKBHQDFDQMAB-UHFFFAOYSA-N
XLogP0.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate?
The IUPAC name of 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate (CID 83209558) is 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate?
The canonical SMILES for 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate is CC(C)(CCl)C(=O)NCCOC(N)=O.
What is the InChIKey of 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate?
The InChIKey is YCLKBHQDFDQMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O3/c1-8(2,5-9)6(12)11-3-4-14-7(10)13/h3-5H2,1-2H3,(H2,10,13)(H,11,12).
What are the key properties of 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate?
2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate has a molecular weight of 222.67 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate is sourced from PubChem (CID 83209558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).