[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid

C8H16NO5P — CID 145330653

IUPAC[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
SMILESO=C(CCP(=O)(O)O)N1CCCC1CO
InChIInChI=1S/C8H16NO5P/c10-6-7-2-1-4-9(7)8(11)3-5-15(12,13)14/h7,10H,1-6H2,(H2,12,13,14)
InChIKeyGHPAQMIRYAUDGR-UHFFFAOYSA-N
MW237.19 g/mol
LogP-0.46
Rot. Bonds4

About [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid

[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid (PubChem CID 145330653) has the molecular formula C8H16NO5P and a molecular weight of 237.19 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
PubChem CID145330653
Molecular FormulaC8H16NO5P
Molecular Weight237.19 g/mol
Exact Mass237.08
IUPAC Name[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
SMILESO=C(CCP(=O)(O)O)N1CCCC1CO
InChIInChI=1S/C8H16NO5P/c10-6-7-2-1-4-9(7)8(11)3-5-15(12,13)14/h7,10H,1-6H2,(H2,12,13,14)
InChIKeyGHPAQMIRYAUDGR-UHFFFAOYSA-N
XLogP-0.46
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
1-[2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 79028766
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid (CID 145330653) is [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid is O=C(CCP(=O)(O)O)N1CCCC1CO.
What is the InChIKey of [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
The InChIKey is GHPAQMIRYAUDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO5P/c10-6-7-2-1-4-9(7)8(11)3-5-15(12,13)14/h7,10H,1-6H2,(H2,12,13,14).
What are the key properties of [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid has a molecular weight of 237.19 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 145330653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).