ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate

C23H30N2O3S — CID 54455965

IUPACethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCON=C(c2ccccc2C)c2sccc2C)C1
InChIInChI=1S/C23H30N2O3S/c1-4-27-23(26)19-9-7-12-25(16-19)13-14-28-24-21(22-18(3)11-15-29-22)20-10-6-5-8-17(20)2/h5-6,8,10-11,15,19H,4,7,9,12-14,16H2,1-3H3/t19-/m1/s1
InChIKeyWYFFYMXDZOYGEO-LJQANCHMSA-N
MW414.57 g/mol
LogP4.41
Rot. Bonds8

About ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate (PubChem CID 54455965) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
PubChem CID54455965
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Nameethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCON=C(c2ccccc2C)c2sccc2C)C1
InChIInChI=1S/C23H30N2O3S/c1-4-27-23(26)19-9-7-12-25(16-19)13-14-28-24-21(22-18(3)11-15-29-22)20-10-6-5-8-17(20)2/h5-6,8,10-11,15,19H,4,7,9,12-14,16H2,1-3H3/t19-/m1/s1
InChIKeyWYFFYMXDZOYGEO-LJQANCHMSA-N
XLogP4.41
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 10838603
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10598185
1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 75105340
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 131719893
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10671519
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate (CID 54455965) is ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCON=C(c2ccccc2C)c2sccc2C)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
The InChIKey is WYFFYMXDZOYGEO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-27-23(26)19-9-7-12-25(16-19)13-14-28-24-21(22-18(3)11-15-29-22)20-10-6-5-8-17(20)2/h5-6,8,10-11,15,19H,4,7,9,12-14,16H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate has a molecular weight of 414.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate is sourced from PubChem (CID 54455965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).