[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate

C21H26FN2O5P — CID 160608514

IUPAC[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate
SMILESCC(=NOCc1ccc(F)cc1)c1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1
InChIInChI=1S/C21H26FN2O5P/c1-15(24-28-13-16-2-8-20(22)9-3-16)17-4-6-18(7-5-17)19-10-11-21(23,12-19)14-29-30(25,26)27/h2-9,19H,10-14,23H2,1H3,(H2,25,26,27)/t19-,21-/m1/s1
InChIKeyRFESSAUXAOTECC-TZIWHRDSSA-N
MW436.42 g/mol
LogP3.84
Rot. Bonds8

About [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 160608514) has the molecular formula C21H26FN2O5P and a molecular weight of 436.42 g/mol. Its IUPAC name is [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID160608514
Molecular FormulaC21H26FN2O5P
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate
SMILESCC(=NOCc1ccc(F)cc1)c1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1
InChIInChI=1S/C21H26FN2O5P/c1-15(24-28-13-16-2-8-20(22)9-3-16)17-4-6-18(7-5-17)19-10-11-21(23,12-19)14-29-30(25,26)27/h2-9,19H,10-14,23H2,1H3,(H2,25,26,27)/t19-,21-/m1/s1
InChIKeyRFESSAUXAOTECC-TZIWHRDSSA-N
XLogP3.84
TPSA114.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate (CID 160608514) is [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate is CC(=NOCc1ccc(F)cc1)c1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1.
What is the InChIKey of [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is RFESSAUXAOTECC-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H26FN2O5P/c1-15(24-28-13-16-2-8-20(22)9-3-16)17-4-6-18(7-5-17)19-10-11-21(23,12-19)14-29-30(25,26)27/h2-9,19H,10-14,23H2,1H3,(H2,25,26,27)/t19-,21-/m1/s1.
What are the key properties of [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 436.42 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 160608514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).