(2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid

C23H26F2N2O3 — CID 10813540

IUPAC(2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid
SMILESCc1cc(F)ccc1C(=NOCCN1CCCC[C@H]1C(=O)O)c1ccc(F)cc1C
InChIInChI=1S/C23H26F2N2O3/c1-15-13-17(24)6-8-19(15)22(20-9-7-18(25)14-16(20)2)26-30-12-11-27-10-4-3-5-21(27)23(28)29/h6-9,13-14,21H,3-5,10-12H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyUVCNPTHECOWEEF-NRFANRHFSA-N
MW416.47 g/mol
LogP4.29
Rot. Bonds7

About (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid

(2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid (PubChem CID 10813540) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid
PubChem CID10813540
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid
SMILESCc1cc(F)ccc1C(=NOCCN1CCCC[C@H]1C(=O)O)c1ccc(F)cc1C
InChIInChI=1S/C23H26F2N2O3/c1-15-13-17(24)6-8-19(15)22(20-9-7-18(25)14-16(20)2)26-30-12-11-27-10-4-3-5-21(27)23(28)29/h6-9,13-14,21H,3-5,10-12H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyUVCNPTHECOWEEF-NRFANRHFSA-N
XLogP4.29
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.29
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 (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid (CID 10813540) is (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid is Cc1cc(F)ccc1C(=NOCCN1CCCC[C@H]1C(=O)O)c1ccc(F)cc1C.
What is the InChIKey of (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid?
The InChIKey is UVCNPTHECOWEEF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-15-13-17(24)6-8-19(15)22(20-9-7-18(25)14-16(20)2)26-30-12-11-27-10-4-3-5-21(27)23(28)29/h6-9,13-14,21H,3-5,10-12H2,1-2H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid?
(2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 10813540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).