ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate

C14H21NO2S — CID 765073

IUPACethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2sccc2C)CC1
InChIInChI=1S/C14H21NO2S/c1-3-17-14(16)12-4-7-15(8-5-12)10-13-11(2)6-9-18-13/h6,9,12H,3-5,7-8,10H2,1-2H3
InChIKeyVXGKKMWPYWBZED-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.83
Rot. Bonds4

About ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 765073) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
PubChem CID765073
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2sccc2C)CC1
InChIInChI=1S/C14H21NO2S/c1-3-17-14(16)12-4-7-15(8-5-12)10-13-11(2)6-9-18-13/h6,9,12H,3-5,7-8,10H2,1-2H3
InChIKeyVXGKKMWPYWBZED-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate (CID 765073) is ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2sccc2C)CC1.
What is the InChIKey of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is VXGKKMWPYWBZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-17-14(16)12-4-7-15(8-5-12)10-13-11(2)6-9-18-13/h6,9,12H,3-5,7-8,10H2,1-2H3.
What are the key properties of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 267.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 765073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).