[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate

C8H18NO5P — CID 71122648

IUPAC[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H]1CCCN1CCCO
InChIInChI=1S/C8H18NO5P/c10-6-2-5-9-4-1-3-8(9)7-14-15(11,12)13/h8,10H,1-7H2,(H2,11,12,13)/t8-/m0/s1
InChIKeyMOMZUVXCLZFPPD-QMMMGPOBSA-N
MW239.21 g/mol
LogP-0.06
Rot. Bonds6

About [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 71122648) has the molecular formula C8H18NO5P and a molecular weight of 239.21 g/mol. Its IUPAC name is [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID71122648
Molecular FormulaC8H18NO5P
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H]1CCCN1CCCO
InChIInChI=1S/C8H18NO5P/c10-6-2-5-9-4-1-3-8(9)7-14-15(11,12)13/h8,10H,1-7H2,(H2,11,12,13)/t8-/m0/s1
InChIKeyMOMZUVXCLZFPPD-QMMMGPOBSA-N
XLogP-0.06
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate
CID 142914002
(1-methylpiperidin-2-yl)methyl dihydrogen phosphate
CID 71057563
3-[2-(2-fluoroethyl)pyrrolidin-1-yl]propan-1-ol
CID 67281651
3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-ol;hydrobromide
CID 21144774
1-[1-(3-hydroxypropyl)pyrrolidin-2-yl]propan-2-ol
CID 115758768
3-[2-(fluoromethyl)piperidin-1-yl]propan-1-ol
CID 67281164
methyl-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phosphinic acid
CID 89327718
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
2-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]ethanol
CID 129495167
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butanoic acid
CID 62466874
(2S)-1-(3-hydroxypropyl)pyrrolidine-2-carboxamide
CID 45116058

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 71122648) is [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@@H]1CCCN1CCCO.
What is the InChIKey of [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is MOMZUVXCLZFPPD-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H18NO5P/c10-6-2-5-9-4-1-3-8(9)7-14-15(11,12)13/h8,10H,1-7H2,(H2,11,12,13)/t8-/m0/s1.
What are the key properties of [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 239.21 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71122648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).