[1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid

C20H34NO3P — CID 10287034

IUPAC[1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid
SMILESCCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIInChI=1S/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24)
InChIKeyPRUUCTGBHIGGOH-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.73
Rot. Bonds11

About [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid

[1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid (PubChem CID 10287034) has the molecular formula C20H34NO3P and a molecular weight of 367.47 g/mol. Its IUPAC name is [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid
PubChem CID10287034
Molecular FormulaC20H34NO3P
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Name[1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid
SMILESCCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIInChI=1S/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24)
InChIKeyPRUUCTGBHIGGOH-UHFFFAOYSA-N
XLogP4.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid?
The IUPAC name of [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid (CID 10287034) is [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid.
What is the SMILES notation for [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid?
The canonical SMILES for [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid is CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1.
What is the InChIKey of [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid?
The InChIKey is PRUUCTGBHIGGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24).
What are the key properties of [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid?
[1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid has a molecular weight of 367.47 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid is sourced from PubChem (CID 10287034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).