(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate

C11H18ClNO3 — CID 174442879

IUPAC(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(=O)Cl)CC1
InChIInChI=1S/C11H18ClNO3/c1-11(2,3)10(15)16-13-6-4-8(5-7-13)9(12)14/h8H,4-7H2,1-3H3
InChIKeyXXSOHTUCHSCOTC-UHFFFAOYSA-N
MW247.72 g/mol
LogP1.97
Rot. Bonds2

About (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate

(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate (PubChem CID 174442879) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
PubChem CID174442879
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(=O)Cl)CC1
InChIInChI=1S/C11H18ClNO3/c1-11(2,3)10(15)16-13-6-4-8(5-7-13)9(12)14/h8H,4-7H2,1-3H3
InChIKeyXXSOHTUCHSCOTC-UHFFFAOYSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate (CID 174442879) is (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(C(=O)Cl)CC1.
What is the InChIKey of (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate?
The InChIKey is XXSOHTUCHSCOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-11(2,3)10(15)16-13-6-4-8(5-7-13)9(12)14/h8H,4-7H2,1-3H3.
What are the key properties of (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate?
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate has a molecular weight of 247.72 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174442879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).