4-pyrrolidin-2-ylbutan-2-ylphosphonic acid

C8H18NO3P — CID 57191942

IUPAC4-pyrrolidin-2-ylbutan-2-ylphosphonic acid
SMILESCC(CCC1CCCN1)P(=O)(O)O
InChIInChI=1S/C8H18NO3P/c1-7(13(10,11)12)4-5-8-3-2-6-9-8/h7-9H,2-6H2,1H3,(H2,10,11,12)
InChIKeyXTCSHQQHPQQGPN-UHFFFAOYSA-N
MW207.21 g/mol
LogP1.08
Rot. Bonds4

About 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid

4-pyrrolidin-2-ylbutan-2-ylphosphonic acid (PubChem CID 57191942) has the molecular formula C8H18NO3P and a molecular weight of 207.21 g/mol. Its IUPAC name is 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid.

Molecular Properties

Compound Name4-pyrrolidin-2-ylbutan-2-ylphosphonic acid
PubChem CID57191942
Molecular FormulaC8H18NO3P
Molecular Weight207.21 g/mol
Exact Mass207.10
IUPAC Name4-pyrrolidin-2-ylbutan-2-ylphosphonic acid
SMILESCC(CCC1CCCN1)P(=O)(O)O
InChIInChI=1S/C8H18NO3P/c1-7(13(10,11)12)4-5-8-3-2-6-9-8/h7-9H,2-6H2,1H3,(H2,10,11,12)
InChIKeyXTCSHQQHPQQGPN-UHFFFAOYSA-N
XLogP1.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 51.08
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

(2S)-2-(3-methylbutyl)piperidine
CID 94379266
2-hydroxy-4-pyrrolidin-2-ylbutanoic acid
CID 175441511
2-[2-[(2R)-pyrrolidin-2-yl]ethyl]hexanoic acid
CID 142749292
N-methyl-4-piperidin-2-ylbutan-2-amine
CID 84653921
2-[3-(4-methylpentan-2-yloxy)propyl]pyrrolidine
CID 62480662
2-ethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]butanamide
CID 104972087
acetic acid;2-(2-methylpropyl)pyrrolidine
CID 178163364
ethane;(2R)-2-propylpyrrolidine
CID 155717204
ethane;2-propylpyrrolidine
CID 143349498
3-methyl-N-(2-pyrrolidin-2-ylethyl)butanamide
CID 83619295
2-methoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]propanamide
CID 104955350
ethane;1-pyrrolidin-2-ylpropan-2-ol
CID 145416338

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid?
The IUPAC name of 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid (CID 57191942) is 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid.
What is the SMILES notation for 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid?
The canonical SMILES for 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid is CC(CCC1CCCN1)P(=O)(O)O.
What is the InChIKey of 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid?
The InChIKey is XTCSHQQHPQQGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3P/c1-7(13(10,11)12)4-5-8-3-2-6-9-8/h7-9H,2-6H2,1H3,(H2,10,11,12).
What are the key properties of 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid?
4-pyrrolidin-2-ylbutan-2-ylphosphonic acid has a molecular weight of 207.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-2-ylbutan-2-ylphosphonic acid is sourced from PubChem (CID 57191942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).