[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate

C19H32NO4P — CID 68942543

IUPAC[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCCCc1ccc([C@H]2CC[C@@](N)(COP(=O)(O)O)C2)cc1
InChIInChI=1S/C19H32NO4P/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-19(20,14-18)15-24-25(21,22)23/h8-11,18H,2-7,12-15,20H2,1H3,(H2,21,22,23)/t18-,19-/m0/s1
InChIKeyDOFJYHFKXRFPAW-OALUTQOASA-N
MW369.44 g/mol
LogP4.27
Rot. Bonds10

About [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate

[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate (PubChem CID 68942543) has the molecular formula C19H32NO4P and a molecular weight of 369.44 g/mol. Its IUPAC name is [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
PubChem CID68942543
Molecular FormulaC19H32NO4P
Molecular Weight369.44 g/mol
Exact Mass369.21
IUPAC Name[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCCCc1ccc([C@H]2CC[C@@](N)(COP(=O)(O)O)C2)cc1
InChIInChI=1S/C19H32NO4P/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-19(20,14-18)15-24-25(21,22)23/h8-11,18H,2-7,12-15,20H2,1H3,(H2,21,22,23)/t18-,19-/m0/s1
InChIKeyDOFJYHFKXRFPAW-OALUTQOASA-N
XLogP4.27
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
CID 68937152
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
CID 11995898
[(1R,3R)-1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
CID 131953569
2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 159372513
[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953771
[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106709
[(1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentyl]methanol;trans-methyl (1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentane-1-carboxylate
CID 159219495
[(1S,3R)-1-amino-3-(4-heptoxyphenyl)cyclopentyl]methanol
CID 68940187
[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106694
[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
CID 68939894
[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953678

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate (CID 68942543) is [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate is CCCCCCCc1ccc([C@H]2CC[C@@](N)(COP(=O)(O)O)C2)cc1.
What is the InChIKey of [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is DOFJYHFKXRFPAW-OALUTQOASA-N. The full InChI is InChI=1S/C19H32NO4P/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-19(20,14-18)15-24-25(21,22)23/h8-11,18H,2-7,12-15,20H2,1H3,(H2,21,22,23)/t18-,19-/m0/s1.
What are the key properties of [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate?
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 369.44 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 68942543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).