(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid

C13H16N2O3 — CID 154721713

IUPAC(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC/C(=N/OCc2ccccc2)CN1
InChIInChI=1S/C13H16N2O3/c16-13(17)12-7-6-11(8-14-12)15-18-9-10-4-2-1-3-5-10/h1-5,12,14H,6-9H2,(H,16,17)/b15-11-/t12-/m0/s1
InChIKeyPHFFTOZKNFUFHJ-CMHHUMAZSA-N
MW248.28 g/mol
LogP1.40
Rot. Bonds4

About (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid

(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid (PubChem CID 154721713) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid
PubChem CID154721713
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC/C(=N/OCc2ccccc2)CN1
InChIInChI=1S/C13H16N2O3/c16-13(17)12-7-6-11(8-14-12)15-18-9-10-4-2-1-3-5-10/h1-5,12,14H,6-9H2,(H,16,17)/b15-11-/t12-/m0/s1
InChIKeyPHFFTOZKNFUFHJ-CMHHUMAZSA-N
XLogP1.40
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-5-phenylmethoxyiminopiperidine-2-carboxamide
CID 158476039
[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 145375410
1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 137497753
benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 86675003
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
(3E)-3-phenylmethoxyiminocyclopentane-1-carbonitrile
CID 118511391
5-phenylmethoxyimino-3,4-dihydro-2H-pyridine-2-carboxylic acid
CID 175486359
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diimine
CID 123594616
2-methyl-N-phenylmethoxy-1,3-dithian-5-imine
CID 2805584
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid;sulfuric acid
CID 130300136
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233

Frequently Asked Questions

What is the IUPAC name of (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
The IUPAC name of (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid (CID 154721713) is (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
The canonical SMILES for (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid is O=C(O)[C@@H]1CC/C(=N/OCc2ccccc2)CN1.
What is the InChIKey of (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
The InChIKey is PHFFTOZKNFUFHJ-CMHHUMAZSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13(17)12-7-6-11(8-14-12)15-18-9-10-4-2-1-3-5-10/h1-5,12,14H,6-9H2,(H,16,17)/b15-11-/t12-/m0/s1.
What are the key properties of (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid?
(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid is sourced from PubChem (CID 154721713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).