ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate

C18H26N2O3 — CID 131719893

IUPACethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCO/N=C\c2ccccc2C)C1
InChIInChI=1S/C18H26N2O3/c1-3-22-18(21)17-9-6-10-20(14-17)11-12-23-19-13-16-8-5-4-7-15(16)2/h4-5,7-8,13,17H,3,6,9-12,14H2,1-2H3/b19-13-/t17-/m1/s1
InChIKeyCSSDZVCKXTYPBM-MCRQTXEHSA-N
MW318.42 g/mol
LogP2.62
Rot. Bonds7

About ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate (PubChem CID 131719893) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
PubChem CID131719893
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nameethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCO/N=C\c2ccccc2C)C1
InChIInChI=1S/C18H26N2O3/c1-3-22-18(21)17-9-6-10-20(14-17)11-12-23-19-13-16-8-5-4-7-15(16)2/h4-5,7-8,13,17H,3,6,9-12,14H2,1-2H3/b19-13-/t17-/m1/s1
InChIKeyCSSDZVCKXTYPBM-MCRQTXEHSA-N
XLogP2.62
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
ethyl (3R)-1-[2-[(2-benzylidenecyclohexylidene)amino]oxyethyl]piperidine-3-carboxylate
CID 54561569
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylate
CID 173328439
1-[2-[[2-(1-methylimidazol-2-yl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 173282678
ethyl 1-[2-[(2-phenylcyclohex-2-en-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate
CID 173328413
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
CID 57216725
1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155524811
ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate
CID 57031215

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate (CID 131719893) is ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCO/N=C\c2ccccc2C)C1.
What is the InChIKey of ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
The InChIKey is CSSDZVCKXTYPBM-MCRQTXEHSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-22-18(21)17-9-6-10-20(14-17)11-12-23-19-13-16-8-5-4-7-15(16)2/h4-5,7-8,13,17H,3,6,9-12,14H2,1-2H3/b19-13-/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.62, 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-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate is sourced from PubChem (CID 131719893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).