ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

C22H31ClN2O3 — CID 42379039

IUPACethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C22H31ClN2O3/c1-3-28-21(27)22(15-18-6-4-7-19(23)14-18)10-5-11-25(16-22)20-8-12-24(13-9-20)17(2)26/h4,6-7,14,20H,3,5,8-13,15-16H2,1-2H3/t22-/m1/s1
InChIKeyMHRHKCIPQQRAHL-JOCHJYFZSA-N
MW406.95 g/mol
LogP3.54
Rot. Bonds5

About ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 42379039) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
PubChem CID42379039
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Nameethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C22H31ClN2O3/c1-3-28-21(27)22(15-18-6-4-7-19(23)14-18)10-5-11-25(16-22)20-8-12-24(13-9-20)17(2)26/h4,6-7,14,20H,3,5,8-13,15-16H2,1-2H3/t22-/m1/s1
InChIKeyMHRHKCIPQQRAHL-JOCHJYFZSA-N
XLogP3.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 25367651
ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 45217275
ethyl (3S)-3-benzyl-1-(1-propylpiperidin-4-yl)piperidine-3-carboxylate
CID 28732842
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 26396230
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715
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 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
CID 45251327
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 26408090
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
CID 42358347
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine-3-carboxylate
CID 25278619

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate (CID 42379039) is ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C2CCN(C(C)=O)CC2)C1.
What is the InChIKey of ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is MHRHKCIPQQRAHL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-3-28-21(27)22(15-18-6-4-7-19(23)14-18)10-5-11-25(16-22)20-8-12-24(13-9-20)17(2)26/h4,6-7,14,20H,3,5,8-13,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 406.95 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42379039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).