ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate

C16H19Cl2NO4 — CID 52510977

IUPACethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)C1
InChIInChI=1S/C16H19Cl2NO4/c1-3-23-16(21)10-5-4-6-19(9-10)15(20)11-7-12(17)14(22-2)13(18)8-11/h7-8,10H,3-6,9H2,1-2H3/t10-/m0/s1
InChIKeyILTJJUADBKDCPH-JTQLQIEISA-N
MW360.24 g/mol
LogP3.42
Rot. Bonds4

About ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate (PubChem CID 52510977) has the molecular formula C16H19Cl2NO4 and a molecular weight of 360.24 g/mol. Its IUPAC name is ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
PubChem CID52510977
Molecular FormulaC16H19Cl2NO4
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Nameethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)C1
InChIInChI=1S/C16H19Cl2NO4/c1-3-23-16(21)10-5-4-6-19(9-10)15(20)11-7-12(17)14(22-2)13(18)8-11/h7-8,10H,3-6,9H2,1-2H3/t10-/m0/s1
InChIKeyILTJJUADBKDCPH-JTQLQIEISA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
ethyl (3R)-1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)piperidine-3-carboxylate
CID 115538799
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate (CID 52510977) is ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)C1.
What is the InChIKey of ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate?
The InChIKey is ILTJJUADBKDCPH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19Cl2NO4/c1-3-23-16(21)10-5-4-6-19(9-10)15(20)11-7-12(17)14(22-2)13(18)8-11/h7-8,10H,3-6,9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate has a molecular weight of 360.24 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 52510977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).