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

C14H21NO2S — CID 2838029

IUPACethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2sccc2C)C1
InChIInChI=1S/C14H21NO2S/c1-3-17-14(16)12-5-4-7-15(9-12)10-13-11(2)6-8-18-13/h6,8,12H,3-5,7,9-10H2,1-2H3
InChIKeyDJEZEGQIKVSFRB-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.83
Rot. Bonds4

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

ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 2838029) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate
PubChem CID2838029
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2sccc2C)C1
InChIInChI=1S/C14H21NO2S/c1-3-17-14(16)12-5-4-7-15(9-12)10-13-11(2)6-8-18-13/h6,8,12H,3-5,7,9-10H2,1-2H3
InChIKeyDJEZEGQIKVSFRB-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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Related Compounds

Ethyl 1-(2-thienylmethyl)-3-piperidinecarboxylate
CID 2838351
3-Methyl-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 46944072
Ethyl 1-(2-thienylcarbonyl)-3-piperidinecarboxylate
CID 2904303
Ethyl 3-methyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 49789352
methyl (2S,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate
CID 90679948
methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate
CID 90680167
[4-(2-Methoxyethyl)piperidino](3-methyl-2-thienyl)methanone
CID 53150843
Ethyl 1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylate
CID 59609042
Tiagabine ethyl ester
CID 11555813
1-[(E)-4-(1-fluoro-3-methyl-1lambda4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 143073688
Ethyl 1-(2-thienylmethyl)-4-piperidinecarboxylate
CID 764508
(3R)-1-[(E)-4-(4-methyl-2,3-dihydrothiophen-5-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 168007459

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate (CID 2838029) is ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2sccc2C)C1.
What is the InChIKey of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is DJEZEGQIKVSFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-17-14(16)12-5-4-7-15(9-12)10-13-11(2)6-8-18-13/h6,8,12H,3-5,7,9-10H2,1-2H3.
What are the key properties of ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(3-methylthiophen-2-yl)methyl]piperidine-3-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-3-carboxylate is sourced from PubChem (CID 2838029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).