(1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate

C10H17Br2NO2 — CID 162508064

IUPAC(1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate
SMILESCN1CCCC(C)(OC(=O)C(Br)CBr)C1
InChIInChI=1S/C10H17Br2NO2/c1-10(4-3-5-13(2)7-10)15-9(14)8(12)6-11/h8H,3-7H2,1-2H3
InChIKeyOCHQUTHDEJZGDP-UHFFFAOYSA-N
MW343.06 g/mol
LogP2.17
Rot. Bonds3

About (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate

(1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate (PubChem CID 162508064) has the molecular formula C10H17Br2NO2 and a molecular weight of 343.06 g/mol. Its IUPAC name is (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate.

Molecular Properties

Compound Name(1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate
PubChem CID162508064
Molecular FormulaC10H17Br2NO2
Molecular Weight343.06 g/mol
Exact Mass340.96
IUPAC Name(1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate
SMILESCN1CCCC(C)(OC(=O)C(Br)CBr)C1
InChIInChI=1S/C10H17Br2NO2/c1-10(4-3-5-13(2)7-10)15-9(14)8(12)6-11/h8H,3-7H2,1-2H3
InChIKeyOCHQUTHDEJZGDP-UHFFFAOYSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.06
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dimethylpiperidin-3-yl)propan-1-one;ethane
CID 178173613
ethyl (E)-3-(3-fluoro-1-methylpiperidin-3-yl)prop-2-enoate
CID 155238178
2-amino-4-(3-methoxy-3-methylpiperidin-1-yl)butanamide
CID 107394759
2-(3-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 83816582
2-(3-amino-1-methylpiperidin-3-yl)acetamide
CID 83682898
methyl 3-(1,3-dimethylpiperidin-3-yl)oxybenzoate
CID 117053630
2-[1-methyl-3-(2-methylpropyl)piperidin-3-yl]acetic acid
CID 83821336
2-(3-amino-1-methylpiperidin-3-yl)acetate
CID 86649846
(3S)-3-(aminomethyl)-1-methylpiperidin-3-ol
CID 94998579
(3S)-1,3-dimethyl-3-propan-2-yloxypyrrolidine
CID 169313450
2-(3-hydroxy-1-methylpiperidin-3-yl)acetic acid
CID 80503158
(1-methylcyclopentyl) 2-methylpropyl carbonate
CID 54223354

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate?
The IUPAC name of (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate (CID 162508064) is (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate.
What is the SMILES notation for (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate?
The canonical SMILES for (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate is CN1CCCC(C)(OC(=O)C(Br)CBr)C1.
What is the InChIKey of (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate?
The InChIKey is OCHQUTHDEJZGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Br2NO2/c1-10(4-3-5-13(2)7-10)15-9(14)8(12)6-11/h8H,3-7H2,1-2H3.
What are the key properties of (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate?
(1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate has a molecular weight of 343.06 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpiperidin-3-yl) 2,3-dibromopropanoate is sourced from PubChem (CID 162508064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).