[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium

C14H26FNO6P+ — CID 87458629

IUPAC[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium
SMILESCC(CCC(F)NC(=O)OC(C)OC(=O)C(C)C)CC[P+](=O)O
InChIInChI=1S/C14H25FNO6P/c1-9(2)13(17)21-11(4)22-14(18)16-12(15)6-5-10(3)7-8-23(19)20/h9-12H,5-8H2,1-4H3,(H-,16,18,19,20)/p+1
InChIKeyZXTSUACZTYGNAI-UHFFFAOYSA-O
MW354.34 g/mol
LogP3.09
Rot. Bonds10

About [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium

[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium (PubChem CID 87458629) has the molecular formula C14H26FNO6P+ and a molecular weight of 354.34 g/mol. Its IUPAC name is [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium
PubChem CID87458629
Molecular FormulaC14H26FNO6P+
Molecular Weight354.34 g/mol
Exact Mass354.15
IUPAC Name[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium
SMILESCC(CCC(F)NC(=O)OC(C)OC(=O)C(C)C)CC[P+](=O)O
InChIInChI=1S/C14H25FNO6P/c1-9(2)13(17)21-11(4)22-14(18)16-12(15)6-5-10(3)7-8-23(19)20/h9-12H,5-8H2,1-4H3,(H-,16,18,19,20)/p+1
InChIKeyZXTSUACZTYGNAI-UHFFFAOYSA-O
XLogP3.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(butanoyloxymethoxycarbonylamino)-6-fluoro-3-methylhexyl]-hydroxy-oxophosphanium
CID 87459404
[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium
CID 87306682
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 145243982
methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 157460926
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
CID 173005984
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium?
The IUPAC name of [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium (CID 87458629) is [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium?
The canonical SMILES for [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium is CC(CCC(F)NC(=O)OC(C)OC(=O)C(C)C)CC[P+](=O)O.
What is the InChIKey of [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium?
The InChIKey is ZXTSUACZTYGNAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25FNO6P/c1-9(2)13(17)21-11(4)22-14(18)16-12(15)6-5-10(3)7-8-23(19)20/h9-12H,5-8H2,1-4H3,(H-,16,18,19,20)/p+1.
What are the key properties of [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium?
[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium has a molecular weight of 354.34 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 87458629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).