[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate

C13H26N2O6P- — CID 140856424

IUPAC[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
SMILESCCOP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCN
InChIInChI=1S/C13H27N2O6P/c1-2-20-22(18,19)21-10-11-8-12(16)9-15(11)13(17)6-4-3-5-7-14/h11-12,16H,2-10,14H2,1H3,(H,18,19)/p-1/t11-,12+/m0/s1
InChIKeyVBHGLYCMQWBUEJ-NWDGAFQWSA-M
MW337.33 g/mol
LogP-0.01
Rot. Bonds10

About [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate

[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate (PubChem CID 140856424) has the molecular formula C13H26N2O6P- and a molecular weight of 337.33 g/mol. Its IUPAC name is [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate.

Molecular Properties

Compound Name[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
PubChem CID140856424
Molecular FormulaC13H26N2O6P-
Molecular Weight337.33 g/mol
Exact Mass337.15
IUPAC Name[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
SMILESCCOP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCN
InChIInChI=1S/C13H27N2O6P/c1-2-20-22(18,19)21-10-11-8-12(16)9-15(11)13(17)6-4-3-5-7-14/h11-12,16H,2-10,14H2,1H3,(H,18,19)/p-1/t11-,12+/m0/s1
InChIKeyVBHGLYCMQWBUEJ-NWDGAFQWSA-M
XLogP-0.01
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
CID 172541514
hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate
CID 176722805
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393267
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393228
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393229
[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate
CID 135302687
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate
CID 167351538
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 166590663
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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate?
The IUPAC name of [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate (CID 140856424) is [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate.
What is the SMILES notation for [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate?
The canonical SMILES for [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate is CCOP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCN.
What is the InChIKey of [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate?
The InChIKey is VBHGLYCMQWBUEJ-NWDGAFQWSA-M. The full InChI is InChI=1S/C13H27N2O6P/c1-2-20-22(18,19)21-10-11-8-12(16)9-15(11)13(17)6-4-3-5-7-14/h11-12,16H,2-10,14H2,1H3,(H,18,19)/p-1/t11-,12+/m0/s1.
What are the key properties of [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate?
[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate has a molecular weight of 337.33 g/mol, XLogP of -0.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate is sourced from PubChem (CID 140856424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).