1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid

C12H20BrNO2 — CID 89276119

IUPAC1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C/C=C(\C)Br)CC1
InChIInChI=1S/C12H20BrNO2/c1-3-12(11(15)16)5-8-14(9-6-12)7-4-10(2)13/h4H,3,5-9H2,1-2H3,(H,15,16)/b10-4+
InChIKeyDLIQHBOKOYQZIE-ONNFQVAWSA-N
MW290.20 g/mol
LogP2.86
Rot. Bonds4

About 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid

1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 89276119) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID89276119
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C/C=C(\C)Br)CC1
InChIInChI=1S/C12H20BrNO2/c1-3-12(11(15)16)5-8-14(9-6-12)7-4-10(2)13/h4H,3,5-9H2,1-2H3,(H,15,16)/b10-4+
InChIKeyDLIQHBOKOYQZIE-ONNFQVAWSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid (CID 89276119) is 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C/C=C(\C)Br)CC1.
What is the InChIKey of 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is DLIQHBOKOYQZIE-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H20BrNO2/c1-3-12(11(15)16)5-8-14(9-6-12)7-4-10(2)13/h4H,3,5-9H2,1-2H3,(H,15,16)/b10-4+.
What are the key properties of 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 290.20 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-bromobut-2-enyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 89276119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).