ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate

C13H18BrNO2S — CID 764002

IUPACethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-3-5-15(6-4-10)8-12-7-11(14)9-18-12/h7,9-10H,2-6,8H2,1H3
InChIKeySVMLRXZVCRQAME-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.29
Rot. Bonds4

About ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 764002) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate
PubChem CID764002
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Nameethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-3-5-15(6-4-10)8-12-7-11(14)9-18-12/h7,9-10H,2-6,8H2,1H3
InChIKeySVMLRXZVCRQAME-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate (CID 764002) is ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cc(Br)cs2)CC1.
What is the InChIKey of ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is SVMLRXZVCRQAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-3-5-15(6-4-10)8-12-7-11(14)9-18-12/h7,9-10H,2-6,8H2,1H3.
What are the key properties of ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 764002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).