[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate

C14H28N2O5P- — CID 167351538

IUPAC[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate
SMILESCC(C)P(=O)([O-])O[C@@H]1C[C@@H](CO)N(C(=O)CCCCCN)C1
InChIInChI=1S/C14H29N2O5P/c1-11(2)22(19,20)21-13-8-12(10-17)16(9-13)14(18)6-4-3-5-7-15/h11-13,17H,3-10,15H2,1-2H3,(H,19,20)/p-1/t12-,13+/m0/s1
InChIKeyQJJCQSCIDQGKOI-QWHCGFSZSA-M
MW335.36 g/mol
LogP0.45
Rot. Bonds9

About [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate

[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate (PubChem CID 167351538) has the molecular formula C14H28N2O5P- and a molecular weight of 335.36 g/mol. Its IUPAC name is [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate.

Molecular Properties

Compound Name[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate
PubChem CID167351538
Molecular FormulaC14H28N2O5P-
Molecular Weight335.36 g/mol
Exact Mass335.17
IUPAC Name[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate
SMILESCC(C)P(=O)([O-])O[C@@H]1C[C@@H](CO)N(C(=O)CCCCCN)C1
InChIInChI=1S/C14H29N2O5P/c1-11(2)22(19,20)21-13-8-12(10-17)16(9-13)14(18)6-4-3-5-7-15/h11-13,17H,3-10,15H2,1-2H3,(H,19,20)/p-1/t12-,13+/m0/s1
InChIKeyQJJCQSCIDQGKOI-QWHCGFSZSA-M
XLogP0.45
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.45
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-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
CID 59730691
[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
CID 140856424
[(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
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
[(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
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
CID 172541514
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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate?
The IUPAC name of [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate (CID 167351538) is [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate.
What is the SMILES notation for [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate?
The canonical SMILES for [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate is CC(C)P(=O)([O-])O[C@@H]1C[C@@H](CO)N(C(=O)CCCCCN)C1.
What is the InChIKey of [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate?
The InChIKey is QJJCQSCIDQGKOI-QWHCGFSZSA-M. The full InChI is InChI=1S/C14H29N2O5P/c1-11(2)22(19,20)21-13-8-12(10-17)16(9-13)14(18)6-4-3-5-7-15/h11-13,17H,3-10,15H2,1-2H3,(H,19,20)/p-1/t12-,13+/m0/s1.
What are the key properties of [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate?
[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate has a molecular weight of 335.36 g/mol, XLogP of 0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate is sourced from PubChem (CID 167351538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).