ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate

C18H25NO4S — CID 7126629

IUPACethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2SCCOC)C1
InChIInChI=1S/C18H25NO4S/c1-3-23-18(21)14-7-6-10-19(13-14)17(20)15-8-4-5-9-16(15)24-12-11-22-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3/t14-/m1/s1
InChIKeyDRERGTGBGROLPQ-CQSZACIVSA-N
MW351.47 g/mol
LogP2.84
Rot. Bonds7

About ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate (PubChem CID 7126629) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate
PubChem CID7126629
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nameethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2SCCOC)C1
InChIInChI=1S/C18H25NO4S/c1-3-23-18(21)14-7-6-10-19(13-14)17(20)15-8-4-5-9-16(15)24-12-11-22-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3/t14-/m1/s1
InChIKeyDRERGTGBGROLPQ-CQSZACIVSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate (CID 7126629) is ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2SCCOC)C1.
What is the InChIKey of ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate?
The InChIKey is DRERGTGBGROLPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-23-18(21)14-7-6-10-19(13-14)17(20)15-8-4-5-9-16(15)24-12-11-22-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 7126629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).