[(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate

C5H13N2O4P — CID 142914002

IUPAC[(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESNN1CCC[C@H]1COP(=O)(O)O
InChIInChI=1S/C5H13N2O4P/c6-7-3-1-2-5(7)4-11-12(8,9)10/h5H,1-4,6H2,(H2,8,9,10)/t5-/m0/s1
InChIKeyPEUDRCXSVQWGTP-YFKPBYRVSA-N
MW196.14 g/mol
LogP-0.57
Rot. Bonds3

About [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 142914002) has the molecular formula C5H13N2O4P and a molecular weight of 196.14 g/mol. Its IUPAC name is [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID142914002
Molecular FormulaC5H13N2O4P
Molecular Weight196.14 g/mol
Exact Mass196.06
IUPAC Name[(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESNN1CCC[C@H]1COP(=O)(O)O
InChIInChI=1S/C5H13N2O4P/c6-7-3-1-2-5(7)4-11-12(8,9)10/h5H,1-4,6H2,(H2,8,9,10)/t5-/m0/s1
InChIKeyPEUDRCXSVQWGTP-YFKPBYRVSA-N
XLogP-0.57
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpiperidin-2-yl)methyl dihydrogen phosphate
CID 71057563
[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 71122648
methyl-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phosphinic acid
CID 89327718
(1-aminopyrrolidin-2-yl)methanol
CID 13311692
2-(1-aminopyrrolidin-2-yl)ethanol
CID 66958210
(1-methylpiperazin-2-yl)methyl dihydrogen phosphate
CID 68639832
2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-amine
CID 68770074
CID 166480351
CID 166480351
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
CID 145330653
(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate
CID 123549977
2-prop-2-enylpiperidin-1-amine
CID 67216893

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate (CID 142914002) is [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate is NN1CCC[C@H]1COP(=O)(O)O.
What is the InChIKey of [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is PEUDRCXSVQWGTP-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H13N2O4P/c6-7-3-1-2-5(7)4-11-12(8,9)10/h5H,1-4,6H2,(H2,8,9,10)/t5-/m0/s1.
What are the key properties of [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 196.14 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-aminopyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 142914002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).