ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate

C13H26NO5P — CID 54250756

IUPACethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](CP(=O)(OCC)OCC)CCN1
InChIInChI=1S/C13H26NO5P/c1-4-17-13(15)12-9-11(7-8-14-12)10-20(16,18-5-2)19-6-3/h11-12,14H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyQWODVTDMCBTJHX-NEPJUHHUSA-N
MW307.33 g/mol
LogP2.18
Rot. Bonds8

About ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate

ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate (PubChem CID 54250756) has the molecular formula C13H26NO5P and a molecular weight of 307.33 g/mol. Its IUPAC name is ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate
PubChem CID54250756
Molecular FormulaC13H26NO5P
Molecular Weight307.33 g/mol
Exact Mass307.15
IUPAC Nameethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](CP(=O)(OCC)OCC)CCN1
InChIInChI=1S/C13H26NO5P/c1-4-17-13(15)12-9-11(7-8-14-12)10-20(16,18-5-2)19-6-3/h11-12,14H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyQWODVTDMCBTJHX-NEPJUHHUSA-N
XLogP2.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-propoxycarbonylpiperidin-4-yl)methylphosphonic acid
CID 14850696
diethyl (2R,4S)-piperidine-2,4-dicarboxylate
CID 95970372
(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
CID 14877989
ethyl 4-ethylpyrrolidine-2-carboxylate;hydrochloride
CID 42614259
[(2R,4S)-2-carbamoylpiperidin-4-yl]methylphosphonic acid
CID 14850749
ethyl 4-methylpiperazine-2-carboxylate
CID 12558522
ethyl (2S,4S)-4-(2-cyclopropyl-2-oxoethyl)pyrrolidine-2-carboxylate
CID 59628502
ethyl (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-2-carboxylate
CID 131844507
3-O-ethyl 2-O-methyl (3R,4aS,6S,8aS)-6-(diethoxyphosphorylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10342013
ethyl piperazine-2-carboxylate
CID 10633257
(2S)-4-(phosphonomethyl)piperidine-2-carboxylic acid
CID 135373119
cyclopentylmethyl 4-methylpiperidine-2-carboxylate
CID 114425097

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate (CID 54250756) is ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](CP(=O)(OCC)OCC)CCN1.
What is the InChIKey of ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate?
The InChIKey is QWODVTDMCBTJHX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H26NO5P/c1-4-17-13(15)12-9-11(7-8-14-12)10-20(16,18-5-2)19-6-3/h11-12,14H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate?
ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate is sourced from PubChem (CID 54250756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).