(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid

C23H28N2O4 — CID 54034569

IUPAC(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(=NOCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1
InChIInChI=1S/C23H28N2O4/c1-17-7-3-4-11-21(17)22(18-8-5-10-20(15-18)28-2)24-29-14-13-25-12-6-9-19(16-25)23(26)27/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyLHZLEBHZVKIEHT-LJQANCHMSA-N
MW396.49 g/mol
LogP3.57
Rot. Bonds8

About (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 54034569) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID54034569
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(=NOCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1
InChIInChI=1S/C23H28N2O4/c1-17-7-3-4-11-21(17)22(18-8-5-10-20(15-18)28-2)24-29-14-13-25-12-6-9-19(16-25)23(26)27/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyLHZLEBHZVKIEHT-LJQANCHMSA-N
XLogP3.57
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
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

1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 70228302
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
(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
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
1-[2-[(3-methyl-1-phenylbutylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 173253290
1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 173282529
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261661
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid (CID 54034569) is (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid is COc1cccc(C(=NOCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1.
What is the InChIKey of (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is LHZLEBHZVKIEHT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17-7-3-4-11-21(17)22(18-8-5-10-20(15-18)28-2)24-29-14-13-25-12-6-9-19(16-25)23(26)27/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54034569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).