[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid

C24H37NO7P+ — CID 57297749

IUPAC[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
SMILESC[C@@H]1CCC[N@+]1(C(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H36NO7P/c1-19-11-10-15-25(19,23(28)32-18-31-22(27)24(2,3)4)21(26)17-33(29,30)16-9-8-14-20-12-6-5-7-13-20/h5-7,12-13,19H,8-11,14-18H2,1-4H3/p+1/t19-,25+/m1/s1
InChIKeyIUZFSBGGWHXJQD-CLOONOSVSA-O
MW482.53 g/mol
LogP4.49
Rot. Bonds9

About [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid

[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid (PubChem CID 57297749) has the molecular formula C24H37NO7P+ and a molecular weight of 482.53 g/mol. Its IUPAC name is [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid.

Molecular Properties

Compound Name[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
PubChem CID57297749
Molecular FormulaC24H37NO7P+
Molecular Weight482.53 g/mol
Exact Mass482.23
IUPAC Name[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
SMILESC[C@@H]1CCC[N@+]1(C(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H36NO7P/c1-19-11-10-15-25(19,23(28)32-18-31-22(27)24(2,3)4)21(26)17-33(29,30)16-9-8-14-20-12-6-5-7-13-20/h5-7,12-13,19H,8-11,14-18H2,1-4H3/p+1/t19-,25+/m1/s1
InChIKeyIUZFSBGGWHXJQD-CLOONOSVSA-O
XLogP4.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 57014661
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
CID 91807346
methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
CID 57163498
4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid
CID 23541232
(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56622198
(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69061791
(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57267776
[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
CID 57279803
2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
CID 22820634
[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid
CID 88694251
dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 173252474
[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
CID 56627184

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
The IUPAC name of [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid (CID 57297749) is [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid.
What is the SMILES notation for [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
The canonical SMILES for [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid is C[C@@H]1CCC[N@+]1(C(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
The InChIKey is IUZFSBGGWHXJQD-CLOONOSVSA-O. The full InChI is InChI=1S/C24H36NO7P/c1-19-11-10-15-25(19,23(28)32-18-31-22(27)24(2,3)4)21(26)17-33(29,30)16-9-8-14-20-12-6-5-7-13-20/h5-7,12-13,19H,8-11,14-18H2,1-4H3/p+1/t19-,25+/m1/s1.
What are the key properties of [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid has a molecular weight of 482.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid is sourced from PubChem (CID 57297749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).