pyrrolidin-2-ylphosphonic acid;hydrate

C4H12NO4P — CID 168869998

IUPACpyrrolidin-2-ylphosphonic acid;hydrate
SMILESO.O=P(O)(O)C1CCCN1
InChIInChI=1S/C4H10NO3P.H2O/c6-9(7,8)4-2-1-3-5-4;/h4-5H,1-3H2,(H2,6,7,8);1H2
InChIKeyJRDIJBLDDKZVKV-UHFFFAOYSA-N
MW169.12 g/mol
LogP-0.95
Rot. Bonds1

About pyrrolidin-2-ylphosphonic acid;hydrate

pyrrolidin-2-ylphosphonic acid;hydrate (PubChem CID 168869998) has the molecular formula C4H12NO4P and a molecular weight of 169.12 g/mol. Its IUPAC name is pyrrolidin-2-ylphosphonic acid;hydrate.

Molecular Properties

Compound Namepyrrolidin-2-ylphosphonic acid;hydrate
PubChem CID168869998
Molecular FormulaC4H12NO4P
Molecular Weight169.12 g/mol
Exact Mass169.05
IUPAC Namepyrrolidin-2-ylphosphonic acid;hydrate
SMILESO.O=P(O)(O)C1CCCN1
InChIInChI=1S/C4H10NO3P.H2O/c6-9(7,8)4-2-1-3-5-4;/h4-5H,1-3H2,(H2,6,7,8);1H2
InChIKeyJRDIJBLDDKZVKV-UHFFFAOYSA-N
XLogP-0.95
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.12
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-pyrrolidin-2-yl]phosphonic acid
CID 53355435
piperidin-2-ylphosphonic acid
CID 2785326
[(2S)-piperidin-2-yl]phosphonic acid
CID 11829783
2-dimethylphosphorylpyrrolidine;hydrochloride
CID 138987795
(2-methylpiperidin-3-yl)phosphonic acid
CID 138723768
3-phosphonopiperidine-2-carboxylic acid
CID 14850766
(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
fluorophosphonic acid;pyrrolidine-2-carboxylic acid
CID 157183973
(5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
CID 15234319
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713
CID 145362144
CID 145362144
diphosphonato(pyrrolidin-2-yl)methanol
CID 22156585

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylphosphonic acid;hydrate?
The IUPAC name of pyrrolidin-2-ylphosphonic acid;hydrate (CID 168869998) is pyrrolidin-2-ylphosphonic acid;hydrate.
What is the SMILES notation for pyrrolidin-2-ylphosphonic acid;hydrate?
The canonical SMILES for pyrrolidin-2-ylphosphonic acid;hydrate is O.O=P(O)(O)C1CCCN1.
What is the InChIKey of pyrrolidin-2-ylphosphonic acid;hydrate?
The InChIKey is JRDIJBLDDKZVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10NO3P.H2O/c6-9(7,8)4-2-1-3-5-4;/h4-5H,1-3H2,(H2,6,7,8);1H2.
What are the key properties of pyrrolidin-2-ylphosphonic acid;hydrate?
pyrrolidin-2-ylphosphonic acid;hydrate has a molecular weight of 169.12 g/mol, XLogP of -0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylphosphonic acid;hydrate is sourced from PubChem (CID 168869998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).