[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate

C19H29F3NO5P — CID 143734012

IUPAC[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCCc1ccc(O[C@H]2CN[C@H](COP(=O)(O)O)C2)cc1C(F)(F)F
InChIInChI=1S/C19H29F3NO5P/c1-2-3-4-5-6-7-14-8-9-16(11-18(14)19(20,21)22)28-17-10-15(23-12-17)13-27-29(24,25)26/h8-9,11,15,17,23H,2-7,10,12-13H2,1H3,(H2,24,25,26)/t15-,17+/m0/s1
InChIKeyKHOJHXSTEAJZGM-DOTOQJQBSA-N
MW439.41 g/mol
LogP4.44
Rot. Bonds11

About [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 143734012) has the molecular formula C19H29F3NO5P and a molecular weight of 439.41 g/mol. Its IUPAC name is [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID143734012
Molecular FormulaC19H29F3NO5P
Molecular Weight439.41 g/mol
Exact Mass439.17
IUPAC Name[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCCc1ccc(O[C@H]2CN[C@H](COP(=O)(O)O)C2)cc1C(F)(F)F
InChIInChI=1S/C19H29F3NO5P/c1-2-3-4-5-6-7-14-8-9-16(11-18(14)19(20,21)22)28-17-10-15(23-12-17)13-27-29(24,25)26/h8-9,11,15,17,23H,2-7,10,12-13H2,1H3,(H2,24,25,26)/t15-,17+/m0/s1
InChIKeyKHOJHXSTEAJZGM-DOTOQJQBSA-N
XLogP4.44
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 143734012) is [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate is CCCCCCCc1ccc(O[C@H]2CN[C@H](COP(=O)(O)O)C2)cc1C(F)(F)F.
What is the InChIKey of [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is KHOJHXSTEAJZGM-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H29F3NO5P/c1-2-3-4-5-6-7-14-8-9-16(11-18(14)19(20,21)22)28-17-10-15(23-12-17)13-27-29(24,25)26/h8-9,11,15,17,23H,2-7,10,12-13H2,1H3,(H2,24,25,26)/t15-,17+/m0/s1.
What are the key properties of [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 439.41 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 143734012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).