(2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol

C14H26NO4P — CID 29111881

IUPAC(2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol
SMILESC#CCN1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@@H]1C
InChIInChI=1S/C14H26NO4P/c1-6-9-15-11-12(4)14(16,10-13(15)5)20(17,18-7-2)19-8-3/h1,12-13,16H,7-11H2,2-5H3/t12-,13-,14-/m0/s1
InChIKeyYQHKTBCGKFOUQO-IHRRRGAJSA-N
MW303.34 g/mol
LogP2.30
Rot. Bonds6

About (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol

(2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol (PubChem CID 29111881) has the molecular formula C14H26NO4P and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol
PubChem CID29111881
Molecular FormulaC14H26NO4P
Molecular Weight303.34 g/mol
Exact Mass303.16
IUPAC Name(2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol
SMILESC#CCN1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@@H]1C
InChIInChI=1S/C14H26NO4P/c1-6-9-15-11-12(4)14(16,10-13(15)5)20(17,18-7-2)19-8-3/h1,12-13,16H,7-11H2,2-5H3/t12-,13-,14-/m0/s1
InChIKeyYQHKTBCGKFOUQO-IHRRRGAJSA-N
XLogP2.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol?
The IUPAC name of (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol (CID 29111881) is (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol.
What is the SMILES notation for (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol?
The canonical SMILES for (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol is C#CCN1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@@H]1C.
What is the InChIKey of (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol?
The InChIKey is YQHKTBCGKFOUQO-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H26NO4P/c1-6-9-15-11-12(4)14(16,10-13(15)5)20(17,18-7-2)19-8-3/h1,12-13,16H,7-11H2,2-5H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol?
(2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol has a molecular weight of 303.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-diethoxyphosphoryl-2,5-dimethyl-1-prop-2-ynylpiperidin-4-ol is sourced from PubChem (CID 29111881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).