(1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol

C8H18NO4P — CID 138485219

IUPAC(1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCOP(=O)(C[C@@H](O)[C@@H]1CCCN1)OC
InChIInChI=1S/C8H18NO4P/c1-12-14(11,13-2)6-8(10)7-4-3-5-9-7/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyWXEXKRYMSKRQNY-JGVFFNPUSA-N
MW223.21 g/mol
LogP0.59
Rot. Bonds5

About (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol

(1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol (PubChem CID 138485219) has the molecular formula C8H18NO4P and a molecular weight of 223.21 g/mol. Its IUPAC name is (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol
PubChem CID138485219
Molecular FormulaC8H18NO4P
Molecular Weight223.21 g/mol
Exact Mass223.10
IUPAC Name(1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCOP(=O)(C[C@@H](O)[C@@H]1CCCN1)OC
InChIInChI=1S/C8H18NO4P/c1-12-14(11,13-2)6-8(10)7-4-3-5-9-7/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyWXEXKRYMSKRQNY-JGVFFNPUSA-N
XLogP0.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-pyrrolidin-2-ylmethyl-monophosphate group
CID 49867887
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol
CID 11514357
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11522107
(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11544233
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11558541
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol
CID 11558542
(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11594118
[5-(Hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate
CID 68637694
(4-Hydroxypyrrolidin-2-yl)methyl dihydrogen phosphate
CID 68640210
(3-Hydroxy-3-pyrrolidin-2-ylpropyl) dihydrogen phosphate
CID 69640867
CID 123722954
CID 123722954
2-Hydroxypropan-2-yl(pyrrolidin-2-ylmethoxy)phosphinic acid
CID 123743586

Frequently Asked Questions

What is the IUPAC name of (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol (CID 138485219) is (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol is COP(=O)(C[C@@H](O)[C@@H]1CCCN1)OC.
What is the InChIKey of (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol?
The InChIKey is WXEXKRYMSKRQNY-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H18NO4P/c1-12-14(11,13-2)6-8(10)7-4-3-5-9-7/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol?
(1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol has a molecular weight of 223.21 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 138485219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).