(3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid

C20H28N2O3 — CID 54120675

IUPAC(3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCON=C2CCCCC2c2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c23-20(24)17-9-6-12-22(15-17)13-14-25-21-19-11-5-4-10-18(19)16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,23,24)/t17-,18?/m1/s1
InChIKeyNNLZMUYZTKXCPW-QNSVNVJESA-N
MW344.45 g/mol
LogP3.51
Rot. Bonds6

About (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 54120675) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID54120675
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCON=C2CCCCC2c2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c23-20(24)17-9-6-12-22(15-17)13-14-25-21-19-11-5-4-10-18(19)16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,23,24)/t17-,18?/m1/s1
InChIKeyNNLZMUYZTKXCPW-QNSVNVJESA-N
XLogP3.51
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid (CID 54120675) is (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCON=C2CCCCC2c2ccccc2)C1.
What is the InChIKey of (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is NNLZMUYZTKXCPW-QNSVNVJESA-N. The full InChI is InChI=1S/C20H28N2O3/c23-20(24)17-9-6-12-22(15-17)13-14-25-21-19-11-5-4-10-18(19)16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,23,24)/t17-,18?/m1/s1.
What are the key properties of (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54120675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).