ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate

C16H20BrNO3S — CID 4061459

IUPACethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrNO3S/c1-2-21-16(20)12-7-9-18(10-8-12)15(19)11-22-14-5-3-13(17)4-6-14/h3-6,12H,2,7-11H2,1H3
InChIKeyPVTGKQVWZRNKDD-UHFFFAOYSA-N
MW386.31 g/mol
LogP3.34
Rot. Bonds5

About ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 4061459) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID4061459
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Nameethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrNO3S/c1-2-21-16(20)12-7-9-18(10-8-12)15(19)11-22-14-5-3-13(17)4-6-14/h3-6,12H,2,7-11H2,1H3
InChIKeyPVTGKQVWZRNKDD-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate (CID 4061459) is ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is PVTGKQVWZRNKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c1-2-21-16(20)12-7-9-18(10-8-12)15(19)11-22-14-5-3-13(17)4-6-14/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 386.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4061459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).