(2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate

C12H20BrNO3 — CID 174528779

IUPAC(2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=O)C(Br)C1CCNCC1
InChIInChI=1S/C12H20BrNO3/c1-12(2,3)11(16)17-10(15)9(13)8-4-6-14-7-5-8/h8-9,14H,4-7H2,1-3H3
InChIKeyNAVZVZSIVQUWOD-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.87
Rot. Bonds2

About (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate

(2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate (PubChem CID 174528779) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate
PubChem CID174528779
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Name(2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=O)C(Br)C1CCNCC1
InChIInChI=1S/C12H20BrNO3/c1-12(2,3)11(16)17-10(15)9(13)8-4-6-14-7-5-8/h8-9,14H,4-7H2,1-3H3
InChIKeyNAVZVZSIVQUWOD-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-amino-1-piperidin-4-ylethyl) 2,2-dimethylpropanoate
CID 174587762
(2-methyl-2-piperidin-4-ylpropanoyl) 2,2-dimethylpropanoate
CID 174519514
1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate
CID 174702344
1-pyrrolidin-3-ylethyl 2,2-dimethylpropanoate
CID 174558406
piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
2-piperidin-4-yloxyethyl 2,2-dimethylpropanoate
CID 174833207
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate
CID 174613743
2-(piperidin-4-ylmethylamino)ethyl 2,2-dimethylpropanoate
CID 174656912
ethyl 2-fluoro-2-piperidin-4-ylacetate;hydrochloride
CID 134163152
3,3-dimethyl-2-piperidin-4-ylpentanoic acid
CID 123184489
2-methoxy-2-piperidin-4-ylacetamide
CID 126521917

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate?
The IUPAC name of (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate (CID 174528779) is (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(=O)C(Br)C1CCNCC1.
What is the InChIKey of (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate?
The InChIKey is NAVZVZSIVQUWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-12(2,3)11(16)17-10(15)9(13)8-4-6-14-7-5-8/h8-9,14H,4-7H2,1-3H3.
What are the key properties of (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate?
(2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate has a molecular weight of 306.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174528779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).