ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate

C20H22ClNO3S — CID 26396230

IUPACethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-6-3-7-16(21)12-15)9-5-10-22(14-20)18(23)17-8-4-11-26-17/h3-4,6-8,11-12H,2,5,9-10,13-14H2,1H3/t20-/m1/s1
InChIKeyDHVHTGJKUCAFOA-HXUWFJFHSA-N
MW391.92 g/mol
LogP4.43
Rot. Bonds5

About ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate

ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 26396230) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID26396230
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Nameethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-6-3-7-16(21)12-15)9-5-10-22(14-20)18(23)17-8-4-11-26-17/h3-4,6-8,11-12H,2,5,9-10,13-14H2,1H3/t20-/m1/s1
InChIKeyDHVHTGJKUCAFOA-HXUWFJFHSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
CID 45251327
ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 45217275
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 25381757
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine-3-carboxylate
CID 25278619
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
CID 42358347
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 26408090
ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 25367651
ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334674
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334673
ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 42379039

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate (CID 26396230) is ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is DHVHTGJKUCAFOA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-6-3-7-16(21)12-15)9-5-10-22(14-20)18(23)17-8-4-11-26-17/h3-4,6-8,11-12H,2,5,9-10,13-14H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 391.92 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 26396230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).