[3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid

C25H34NO4P — CID 118404504

IUPAC[3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid
SMILESCCCCC1CC(=O)N(c2cccc(C(C)C)c2)C1COCc1cccc(P(O)O)c1
InChIInChI=1S/C25H34NO4P/c1-4-5-9-21-15-25(27)26(22-11-7-10-20(14-22)18(2)3)24(21)17-30-16-19-8-6-12-23(13-19)31(28)29/h6-8,10-14,18,21,24,28-29H,4-5,9,15-17H2,1-3H3
InChIKeyWDPUUVUJLIEUDL-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.86
Rot. Bonds10

About [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid

[3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid (PubChem CID 118404504) has the molecular formula C25H34NO4P and a molecular weight of 443.52 g/mol. Its IUPAC name is [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid.

Molecular Properties

Compound Name[3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid
PubChem CID118404504
Molecular FormulaC25H34NO4P
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name[3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid
SMILESCCCCC1CC(=O)N(c2cccc(C(C)C)c2)C1COCc1cccc(P(O)O)c1
InChIInChI=1S/C25H34NO4P/c1-4-5-9-21-15-25(27)26(22-11-7-10-20(14-22)18(2)3)24(21)17-30-16-19-8-6-12-23(13-19)31(28)29/h6-8,10-14,18,21,24,28-29H,4-5,9,15-17H2,1-3H3
InChIKeyWDPUUVUJLIEUDL-UHFFFAOYSA-N
XLogP4.86
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[4-(1-hydroxypentyl)phenyl]-1-methyl-2,5-dioxoimidazolidin-4-yl]methoxymethyl]phenyl] dihydrogen phosphite
CID 70852472
3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 70667399
(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one
CID 71038756
1-(hydroperoxymethyl)-3-propan-2-ylbenzene
CID 86217956
4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
1-(2-methylpropyl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46420018
5-oxo-N-[2-oxo-2-(propylamino)ethyl]-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 43053458
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168687326
2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol
CID 70020544
5-[[(1S,2R)-3-oxo-2-[2-(3-propan-2-ylphenyl)ethyl]cyclopentyl]methoxymethyl]furan-2-carboxylic acid
CID 71130878
3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
CID 91179370
methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate
CID 76650529

Frequently Asked Questions

What is the IUPAC name of [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid?
The IUPAC name of [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid (CID 118404504) is [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid.
What is the SMILES notation for [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid?
The canonical SMILES for [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid is CCCCC1CC(=O)N(c2cccc(C(C)C)c2)C1COCc1cccc(P(O)O)c1.
What is the InChIKey of [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid?
The InChIKey is WDPUUVUJLIEUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34NO4P/c1-4-5-9-21-15-25(27)26(22-11-7-10-20(14-22)18(2)3)24(21)17-30-16-19-8-6-12-23(13-19)31(28)29/h6-8,10-14,18,21,24,28-29H,4-5,9,15-17H2,1-3H3.
What are the key properties of [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid?
[3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid has a molecular weight of 443.52 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-butyl-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-2-yl]methoxymethyl]phenyl]phosphonous acid is sourced from PubChem (CID 118404504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).