1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione

C20H38NO6P — CID 58271366

IUPAC1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione
SMILESCC(=O)CCCCCCCCC(=O)N1C[C@@H](O)C[C@H]1CCP(C)(=O)OCCO
InChIInChI=1S/C20H38NO6P/c1-17(23)9-7-5-3-4-6-8-10-20(25)21-16-19(24)15-18(21)11-14-28(2,26)27-13-12-22/h18-19,22,24H,3-16H2,1-2H3/t18-,19+,28?/m1/s1
InChIKeyJWYSBOCLSCCUKT-ZUDGUFDASA-N
MW419.50 g/mol
LogP2.96
Rot. Bonds15

About 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione

1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione (PubChem CID 58271366) has the molecular formula C20H38NO6P and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione.

Molecular Properties

Compound Name1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione
PubChem CID58271366
Molecular FormulaC20H38NO6P
Molecular Weight419.50 g/mol
Exact Mass419.24
IUPAC Name1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione
SMILESCC(=O)CCCCCCCCC(=O)N1C[C@@H](O)C[C@H]1CCP(C)(=O)OCCO
InChIInChI=1S/C20H38NO6P/c1-17(23)9-7-5-3-4-6-8-10-20(25)21-16-19(24)15-18(21)11-14-28(2,26)27-13-12-22/h18-19,22,24H,3-16H2,1-2H3/t18-,19+,28?/m1/s1
InChIKeyJWYSBOCLSCCUKT-ZUDGUFDASA-N
XLogP2.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate
CID 176722805
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)
CID 163827777
[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
CID 140856424
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
CID 121419437
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
CID 172541514

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione?
The IUPAC name of 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione (CID 58271366) is 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione.
What is the SMILES notation for 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione?
The canonical SMILES for 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione is CC(=O)CCCCCCCCC(=O)N1C[C@@H](O)C[C@H]1CCP(C)(=O)OCCO.
What is the InChIKey of 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione?
The InChIKey is JWYSBOCLSCCUKT-ZUDGUFDASA-N. The full InChI is InChI=1S/C20H38NO6P/c1-17(23)9-7-5-3-4-6-8-10-20(25)21-16-19(24)15-18(21)11-14-28(2,26)27-13-12-22/h18-19,22,24H,3-16H2,1-2H3/t18-,19+,28?/m1/s1.
What are the key properties of 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione?
1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione has a molecular weight of 419.50 g/mol, XLogP of 2.96, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione is sourced from PubChem (CID 58271366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).