2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide

C9H19N2O6P — CID 88802537

IUPAC2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide
SMILESCC(N1CCCC1)[N+]([O-])(CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C9H19N2O6P/c1-8(10-4-2-3-5-10)11(14,6-9(12)13)7-18(15,16)17/h8H,2-7H2,1H3,(H,12,13)(H2,15,16,17)
InChIKeyHCROVRWCOUUGAO-UHFFFAOYSA-N
MW282.23 g/mol
LogP-0.04
Rot. Bonds6

About 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide

2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide (PubChem CID 88802537) has the molecular formula C9H19N2O6P and a molecular weight of 282.23 g/mol. Its IUPAC name is 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide.

Molecular Properties

Compound Name2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide
PubChem CID88802537
Molecular FormulaC9H19N2O6P
Molecular Weight282.23 g/mol
Exact Mass282.10
IUPAC Name2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide
SMILESCC(N1CCCC1)[N+]([O-])(CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C9H19N2O6P/c1-8(10-4-2-3-5-10)11(14,6-9(12)13)7-18(15,16)17/h8H,2-7H2,1H3,(H,12,13)(H2,15,16,17)
InChIKeyHCROVRWCOUUGAO-UHFFFAOYSA-N
XLogP-0.04
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide
CID 88802853
3-methyl-2-pyrrolidin-1-ylpentanoic acid
CID 23008915
1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid
CID 162251792
4-methyl-3-pyrrolidin-1-ylhexanoic acid
CID 64527753
3-methyl-4-piperidin-1-ylpentanoic acid
CID 82397674
(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
CID 42309998
(2S)-3-methyl-2-piperidin-1-ylbutanoic acid
CID 42304661
3-amino-2-piperidin-1-ylbutanoic acid
CID 67056291
2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid
CID 99850362
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 127263393
2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 45074903
2-(azocan-1-yl)butanoic acid
CID 43808973

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide?
The IUPAC name of 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide (CID 88802537) is 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide.
What is the SMILES notation for 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide?
The canonical SMILES for 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide is CC(N1CCCC1)[N+]([O-])(CC(=O)O)CP(=O)(O)O.
What is the InChIKey of 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide?
The InChIKey is HCROVRWCOUUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O6P/c1-8(10-4-2-3-5-10)11(14,6-9(12)13)7-18(15,16)17/h8H,2-7H2,1H3,(H,12,13)(H2,15,16,17).
What are the key properties of 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide?
2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide has a molecular weight of 282.23 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide is sourced from PubChem (CID 88802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).