(3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid

C22H34N2O3 — CID 86750440

IUPAC(3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESCCCCCCC/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C22H34N2O3/c1-2-3-4-5-9-14-21(19-11-7-6-8-12-19)23-27-17-16-24-15-10-13-20(18-24)22(25)26/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3,(H,25,26)/b23-21-/t20-/m1/s1
InChIKeyBSBGVENPBSQFKJ-DDYOIZNJSA-N
MW374.53 g/mol
LogP4.56
Rot. Bonds12

About (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 86750440) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID86750440
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name(3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESCCCCCCC/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C22H34N2O3/c1-2-3-4-5-9-14-21(19-11-7-6-8-12-19)23-27-17-16-24-15-10-13-20(18-24)22(25)26/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3,(H,25,26)/b23-21-/t20-/m1/s1
InChIKeyBSBGVENPBSQFKJ-DDYOIZNJSA-N
XLogP4.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methyl-1-phenylbutylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 173253290
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylic acid
CID 57226280
(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10671519
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
(3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 54120675

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 86750440) is (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid is CCCCCCC/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is BSBGVENPBSQFKJ-DDYOIZNJSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-2-3-4-5-9-14-21(19-11-7-6-8-12-19)23-27-17-16-24-15-10-13-20(18-24)22(25)26/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3,(H,25,26)/b23-21-/t20-/m1/s1.
What are the key properties of (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 374.53 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(Z)-1-phenyloctylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 86750440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).