ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate

C17H26BrNO2 — CID 10021144

IUPACethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(/C(C)=C/Br)CCCC=C1N1CCCCC1
InChIInChI=1S/C17H26BrNO2/c1-3-21-16(20)17(14(2)13-18)10-6-5-9-15(17)19-11-7-4-8-12-19/h9,13H,3-8,10-12H2,1-2H3/b14-13+
InChIKeyUIOOVDVPEOFBSZ-BUHFOSPRSA-N
MW356.30 g/mol
LogP4.39
Rot. Bonds4

About ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate

ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate (PubChem CID 10021144) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate
PubChem CID10021144
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Nameethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(/C(C)=C/Br)CCCC=C1N1CCCCC1
InChIInChI=1S/C17H26BrNO2/c1-3-21-16(20)17(14(2)13-18)10-6-5-9-15(17)19-11-7-4-8-12-19/h9,13H,3-8,10-12H2,1-2H3/b14-13+
InChIKeyUIOOVDVPEOFBSZ-BUHFOSPRSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate (CID 10021144) is ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate is CCOC(=O)C1(/C(C)=C/Br)CCCC=C1N1CCCCC1.
What is the InChIKey of ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate?
The InChIKey is UIOOVDVPEOFBSZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-21-16(20)17(14(2)13-18)10-6-5-9-15(17)19-11-7-4-8-12-19/h9,13H,3-8,10-12H2,1-2H3/b14-13+.
What are the key properties of ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate?
ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate has a molecular weight of 356.30 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10021144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).