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

C30H47NO7P+ — CID 57014661

IUPAC[2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
SMILESC[C@@H]1C[C@@H](C2CCCCC2)C[N@@+]1(C(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C30H46NO7P/c1-23-19-26(25-16-9-6-10-17-25)20-31(23,29(34)38-22-37-28(33)30(2,3)4)27(32)21-39(35,36)18-12-11-15-24-13-7-5-8-14-24/h5,7-8,13-14,23,25-26H,6,9-12,15-22H2,1-4H3/p+1/t23-,26-,31-/m1/s1
InChIKeyGSPZPLNZQZKRFH-WCUJTLSMSA-O
MW564.68 g/mol
LogP6.30
Rot. Bonds10

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

[2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid (PubChem CID 57014661) has the molecular formula C30H47NO7P+ and a molecular weight of 564.68 g/mol. Its IUPAC name is [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid.

Molecular Properties

Compound Name[2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
PubChem CID57014661
Molecular FormulaC30H47NO7P+
Molecular Weight564.68 g/mol
Exact Mass564.31
IUPAC Name[2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
SMILESC[C@@H]1C[C@@H](C2CCCCC2)C[N@@+]1(C(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C30H46NO7P/c1-23-19-26(25-16-9-6-10-17-25)20-31(23,29(34)38-22-37-28(33)30(2,3)4)27(32)21-39(35,36)18-12-11-15-24-13-7-5-8-14-24/h5,7-8,13-14,23,25-26H,6,9-12,15-22H2,1-4H3/p+1/t23-,26-,31-/m1/s1
InChIKeyGSPZPLNZQZKRFH-WCUJTLSMSA-O
XLogP6.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.30
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-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 57297749
4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid
CID 23541232
4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 12962084
(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 71316970
(1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57303888
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
2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
CID 22820634
[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium
CID 70076228
(2R,4R)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 163285051
4-[[cyclohexyl(difluoro)methyl]-methoxyphosphoryl]butylbenzene
CID 71417035
[2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium
CID 70210600
[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
CID 57279803

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
The IUPAC name of [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid (CID 57014661) is [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid.
What is the SMILES notation for [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
The canonical SMILES for [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid is C[C@@H]1C[C@@H](C2CCCCC2)C[N@@+]1(C(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
The InChIKey is GSPZPLNZQZKRFH-WCUJTLSMSA-O. The full InChI is InChI=1S/C30H46NO7P/c1-23-19-26(25-16-9-6-10-17-25)20-31(23,29(34)38-22-37-28(33)30(2,3)4)27(32)21-39(35,36)18-12-11-15-24-13-7-5-8-14-24/h5,7-8,13-14,23,25-26H,6,9-12,15-22H2,1-4H3/p+1/t23-,26-,31-/m1/s1.
What are the key properties of [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid?
[2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid has a molecular weight of 564.68 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,4S)-4-cyclohexyl-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid is sourced from PubChem (CID 57014661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).