(3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol

C12H26NO5P — CID 102480262

IUPAC(3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol
SMILESCC(C)OP(=O)(CCN1C[C@H](O)[C@@H](O)C1)OC(C)C
InChIInChI=1S/C12H26NO5P/c1-9(2)17-19(16,18-10(3)4)6-5-13-7-11(14)12(15)8-13/h9-12,14-15H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeySGXJMMIPKJQZMY-RYUDHWBXSA-N
MW295.32 g/mol
LogP1.07
Rot. Bonds7

About (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol

(3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol (PubChem CID 102480262) has the molecular formula C12H26NO5P and a molecular weight of 295.32 g/mol. Its IUPAC name is (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol
PubChem CID102480262
Molecular FormulaC12H26NO5P
Molecular Weight295.32 g/mol
Exact Mass295.15
IUPAC Name(3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol
SMILESCC(C)OP(=O)(CCN1C[C@H](O)[C@@H](O)C1)OC(C)C
InChIInChI=1S/C12H26NO5P/c1-9(2)17-19(16,18-10(3)4)6-5-13-7-11(14)12(15)8-13/h9-12,14-15H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeySGXJMMIPKJQZMY-RYUDHWBXSA-N
XLogP1.07
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-di(propan-2-yloxy)phosphorylethylcyclopropane
CID 53392104
(3R,4S)-1-(4-methylpentyl)pyrrolidine-3,4-diol
CID 83160990
(3S,4R)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-3,4-diol
CID 103738839
1-(3,3-diethoxypropyl)pyrrolidine-3,4-diol
CID 106670331
1-(2-methoxyethyl)-4-propan-2-yloxypyrrolidin-3-ol
CID 164877275
4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 138616534
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
CID 79410419
(3S,4R)-1-[2-(3-methoxypropoxy)ethyl]pyrrolidine-3,4-diol
CID 103182797
1-(2-aminoethyl)pyrrolidine-3,4-diol
CID 72789543
1-(2-propoxyethyl)pyrrolidine-3,4-diol
CID 106671973
1-[2-methyl-3-(methylamino)propyl]pyrrolidine-3,4-diol
CID 106673575
1-(2-tert-butylsulfonylethyl)pyrrolidine-3,4-diol
CID 106729248

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol (CID 102480262) is (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol is CC(C)OP(=O)(CCN1C[C@H](O)[C@@H](O)C1)OC(C)C.
What is the InChIKey of (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol?
The InChIKey is SGXJMMIPKJQZMY-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H26NO5P/c1-9(2)17-19(16,18-10(3)4)6-5-13-7-11(14)12(15)8-13/h9-12,14-15H,5-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol?
(3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol has a molecular weight of 295.32 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-di(propan-2-yloxy)phosphorylethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 102480262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).