(2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid

C8H16NO5P — CID 14850729

IUPAC(2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid
SMILESCC([C@H]1CCN[C@@H](C(=O)O)C1)P(=O)(O)O
InChIInChI=1S/C8H16NO5P/c1-5(15(12,13)14)6-2-3-9-7(4-6)8(10)11/h5-7,9H,2-4H2,1H3,(H,10,11)(H2,12,13,14)/t5?,6-,7+/m0/s1
InChIKeyBMNHHHQYTKDVFF-BOJSHJERSA-N
MW237.19 g/mol
LogP0.01
Rot. Bonds3

About (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid

(2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid (PubChem CID 14850729) has the molecular formula C8H16NO5P and a molecular weight of 237.19 g/mol. Its IUPAC name is (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid
PubChem CID14850729
Molecular FormulaC8H16NO5P
Molecular Weight237.19 g/mol
Exact Mass237.08
IUPAC Name(2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid
SMILESCC([C@H]1CCN[C@@H](C(=O)O)C1)P(=O)(O)O
InChIInChI=1S/C8H16NO5P/c1-5(15(12,13)14)6-2-3-9-7(4-6)8(10)11/h5-7,9H,2-4H2,1H3,(H,10,11)(H2,12,13,14)/t5?,6-,7+/m0/s1
InChIKeyBMNHHHQYTKDVFF-BOJSHJERSA-N
XLogP0.01
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid (CID 14850729) is (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid is CC([C@H]1CCN[C@@H](C(=O)O)C1)P(=O)(O)O.
What is the InChIKey of (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid?
The InChIKey is BMNHHHQYTKDVFF-BOJSHJERSA-N. The full InChI is InChI=1S/C8H16NO5P/c1-5(15(12,13)14)6-2-3-9-7(4-6)8(10)11/h5-7,9H,2-4H2,1H3,(H,10,11)(H2,12,13,14)/t5?,6-,7+/m0/s1.
What are the key properties of (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid?
(2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid has a molecular weight of 237.19 g/mol, XLogP of 0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(1-phosphonoethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 14850729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).