(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane

C11H21O3P — CID 51013263

IUPAC(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C11H21O3P/c1-3-13-15(12,14-4-2)11-8-9-5-6-10(11)7-9/h9-11H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyNEYXCOBUUYMIEH-VWYCJHECSA-N
MW232.26 g/mol
LogP3.44
Rot. Bonds5

About (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane

(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane (PubChem CID 51013263) has the molecular formula C11H21O3P and a molecular weight of 232.26 g/mol. Its IUPAC name is (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane
PubChem CID51013263
Molecular FormulaC11H21O3P
Molecular Weight232.26 g/mol
Exact Mass232.12
IUPAC Name(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C11H21O3P/c1-3-13-15(12,14-4-2)11-8-9-5-6-10(11)7-9/h9-11H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyNEYXCOBUUYMIEH-VWYCJHECSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-2-dichlorophosphorylbicyclo[2.2.1]heptane
CID 15564773
cis-(1S,2R)-2-diethoxyphosphorylcyclopropane-1-carbaldehyde
CID 125475013
2-diethoxyphosphoryl-4-methyl-1-propan-2-ylcyclohexane
CID 10778844
[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methanol
CID 15450659
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
3-diethoxyphosphorylcyclobutan-1-amine
CID 10727016
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
CID 101403900
CID 101403900
(2S)-2-methylbicyclo[2.2.1]heptane;propane
CID 157354285
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98277095

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane (CID 51013263) is (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane is CCOP(=O)(OCC)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane?
The InChIKey is NEYXCOBUUYMIEH-VWYCJHECSA-N. The full InChI is InChI=1S/C11H21O3P/c1-3-13-15(12,14-4-2)11-8-9-5-6-10(11)7-9/h9-11H,3-8H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane?
(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane has a molecular weight of 232.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane is sourced from PubChem (CID 51013263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).