1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid

C11H26N2O6P2 — CID 162251792

IUPAC1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid
SMILESCC(N1CCCC1)P(=O)(O)O.O=P(O)(O)CN1CCCC1
InChIInChI=1S/C6H14NO3P.C5H12NO3P/c1-6(11(8,9)10)7-4-2-3-5-7;7-10(8,9)5-6-3-1-2-4-6/h6H,2-5H2,1H3,(H2,8,9,10);1-5H2,(H2,7,8,9)
InChIKeyZYBWNQTYFDNLOW-UHFFFAOYSA-N
MW344.29 g/mol
LogP0.82
Rot. Bonds4

About 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid

1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid (PubChem CID 162251792) has the molecular formula C11H26N2O6P2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid
PubChem CID162251792
Molecular FormulaC11H26N2O6P2
Molecular Weight344.29 g/mol
Exact Mass344.13
IUPAC Name1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid
SMILESCC(N1CCCC1)P(=O)(O)O.O=P(O)(O)CN1CCCC1
InChIInChI=1S/C6H14NO3P.C5H12NO3P/c1-6(11(8,9)10)7-4-2-3-5-7;7-10(8,9)5-6-3-1-2-4-6/h6H,2-5H2,1H3,(H2,8,9,10);1-5H2,(H2,7,8,9)
InChIKeyZYBWNQTYFDNLOW-UHFFFAOYSA-N
XLogP0.82
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
CID 175613741
[4-(phosphonomethyl)-1,7,10-trioxa-4,13-diazacyclooctadec-13-yl]methylphosphonic acid
CID 154388192
[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
CID 10168842
1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethylphosphonic acid
CID 101017054
[(2S)-1-phosphono-3-piperidin-1-ylpropan-2-yl]phosphonic acid
CID 7272394
piperidin-1-ylmethyl(2-triethylgermylethyl)phosphinic acid
CID 3581218
2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
CID 44634005
2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide
CID 88802537
piperidin-1-ylmethylsulfanylphosphonic acid
CID 167617396
1-[1-(azacyclotetradec-1-yl)propan-2-yl]-azacyclotetradecane
CID 69225763
methyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 154067458

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid?
The IUPAC name of 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid (CID 162251792) is 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid.
What is the SMILES notation for 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid?
The canonical SMILES for 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid is CC(N1CCCC1)P(=O)(O)O.O=P(O)(O)CN1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid?
The InChIKey is ZYBWNQTYFDNLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO3P.C5H12NO3P/c1-6(11(8,9)10)7-4-2-3-5-7;7-10(8,9)5-6-3-1-2-4-6/h6H,2-5H2,1H3,(H2,8,9,10);1-5H2,(H2,7,8,9).
What are the key properties of 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid?
1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid has a molecular weight of 344.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid is sourced from PubChem (CID 162251792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).