[(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C23H29FNO5P — CID 131953596

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](COc2ccc(F)cc2)C3)C1
InChIInChI=1S/C23H29FNO5P/c24-21-5-7-22(8-6-21)29-14-16-1-2-18-12-19(4-3-17(18)11-16)20-9-10-23(25,13-20)15-30-31(26,27)28/h3-8,12,16,20H,1-2,9-11,13-15,25H2,(H2,26,27,28)/t16-,20+,23-/m1/s1
InChIKeyVPHFPDZKZSIVNJ-NIJIEXERSA-N
MW449.46 g/mol
LogP4.08
Rot. Bonds7

About [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953596) has the molecular formula C23H29FNO5P and a molecular weight of 449.46 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953596
Molecular FormulaC23H29FNO5P
Molecular Weight449.46 g/mol
Exact Mass449.18
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](COc2ccc(F)cc2)C3)C1
InChIInChI=1S/C23H29FNO5P/c24-21-5-7-22(8-6-21)29-14-16-1-2-18-12-19(4-3-17(18)11-16)20-9-10-23(25,13-20)15-30-31(26,27)28/h3-8,12,16,20H,1-2,9-11,13-15,25H2,(H2,26,27,28)/t16-,20+,23-/m1/s1
InChIKeyVPHFPDZKZSIVNJ-NIJIEXERSA-N
XLogP4.08
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953596) is [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is N[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](COc2ccc(F)cc2)C3)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is VPHFPDZKZSIVNJ-NIJIEXERSA-N. The full InChI is InChI=1S/C23H29FNO5P/c24-21-5-7-22(8-6-21)29-14-16-1-2-18-12-19(4-3-17(18)11-16)20-9-10-23(25,13-20)15-30-31(26,27)28/h3-8,12,16,20H,1-2,9-11,13-15,25H2,(H2,26,27,28)/t16-,20+,23-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 449.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[(4-fluorophenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).