ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate

C13H16ClNO3S — CID 80642246

IUPACethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C13H16ClNO3S/c1-2-18-13(17)9-4-3-6-15(8-9)12(16)11-10(14)5-7-19-11/h5,7,9H,2-4,6,8H2,1H3
InChIKeyJRXSMTZUMBTWRJ-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.82
Rot. Bonds3

About ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate

ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 80642246) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID80642246
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Nameethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C13H16ClNO3S/c1-2-18-13(17)9-4-3-6-15(8-9)12(16)11-10(14)5-7-19-11/h5,7,9H,2-4,6,8H2,1H3
InChIKeyJRXSMTZUMBTWRJ-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate
CID 94117127
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 2395103
ethyl (3R)-1-(2-chlorofuran-3-carbonyl)piperidine-3-carboxylate
CID 106688676

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate (CID 80642246) is ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2sccc2Cl)C1.
What is the InChIKey of ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is JRXSMTZUMBTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-2-18-13(17)9-4-3-6-15(8-9)12(16)11-10(14)5-7-19-11/h5,7,9H,2-4,6,8H2,1H3.
What are the key properties of ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate?
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 301.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 80642246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).