[(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium

C14H20NO2+ — CID 156682761

IUPAC[(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium
SMILESCC(=O)c1ccc([C@H]2CC[C@]([NH3+])(CO)C2)cc1
InChIInChI=1S/C14H19NO2/c1-10(17)11-2-4-12(5-3-11)13-6-7-14(15,8-13)9-16/h2-5,13,16H,6-9,15H2,1H3/p+1/t13-,14+/m0/s1
InChIKeyMSXIDINUPWLSAR-UONOGXRCSA-O
MW234.32 g/mol
LogP1.13
Rot. Bonds3

About [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium

[(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium (PubChem CID 156682761) has the molecular formula C14H20NO2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium.

Molecular Properties

Compound Name[(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium
PubChem CID156682761
Molecular FormulaC14H20NO2+
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name[(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium
SMILESCC(=O)c1ccc([C@H]2CC[C@]([NH3+])(CO)C2)cc1
InChIInChI=1S/C14H19NO2/c1-10(17)11-2-4-12(5-3-11)13-6-7-14(15,8-13)9-16/h2-5,13,16H,6-9,15H2,1H3/p+1/t13-,14+/m0/s1
InChIKeyMSXIDINUPWLSAR-UONOGXRCSA-O
XLogP1.13
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium?
The IUPAC name of [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium (CID 156682761) is [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium.
What is the SMILES notation for [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium?
The canonical SMILES for [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium is CC(=O)c1ccc([C@H]2CC[C@]([NH3+])(CO)C2)cc1.
What is the InChIKey of [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium?
The InChIKey is MSXIDINUPWLSAR-UONOGXRCSA-O. The full InChI is InChI=1S/C14H19NO2/c1-10(17)11-2-4-12(5-3-11)13-6-7-14(15,8-13)9-16/h2-5,13,16H,6-9,15H2,1H3/p+1/t13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium?
[(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium has a molecular weight of 234.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium is sourced from PubChem (CID 156682761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).