tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate

C12H22ClNO3 — CID 146082025

IUPACtert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate
SMILESCC(Cl)C(=O)NCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO3/c1-8(13)9(15)14-7-12(5,6)10(16)17-11(2,3)4/h8H,7H2,1-6H3,(H,14,15)
InChIKeyKKBDROFKHIAWNY-UHFFFAOYSA-N
MW263.76 g/mol
LogP2.10
Rot. Bonds4

About tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate

tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate (PubChem CID 146082025) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate
PubChem CID146082025
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Nametert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate
SMILESCC(Cl)C(=O)NCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO3/c1-8(13)9(15)14-7-12(5,6)10(16)17-11(2,3)4/h8H,7H2,1-6H3,(H,14,15)
InChIKeyKKBDROFKHIAWNY-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate (CID 146082025) is tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate is CC(Cl)C(=O)NCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate?
The InChIKey is KKBDROFKHIAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3/c1-8(13)9(15)14-7-12(5,6)10(16)17-11(2,3)4/h8H,7H2,1-6H3,(H,14,15).
What are the key properties of tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate?
tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate has a molecular weight of 263.76 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate is sourced from PubChem (CID 146082025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).