[(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium

C21H34NO3+ — CID 6931305

IUPAC[(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium
SMILESCC(=O)c1cc(C2CCCCC2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C
InChIInChI=1S/C21H33NO3/c1-15(23)19-12-17(16-8-6-5-7-9-16)10-11-20(19)25-14-18(24)13-22-21(2,3)4/h10-12,16,18,22,24H,5-9,13-14H2,1-4H3/p+1/t18-/m0/s1
InChIKeyYDNFNBFOFLARHO-SFHVURJKSA-O
MW348.51 g/mol
LogP3.04
Rot. Bonds7

About [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium

[(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium (PubChem CID 6931305) has the molecular formula C21H34NO3+ and a molecular weight of 348.51 g/mol. Its IUPAC name is [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium.

Molecular Properties

Compound Name[(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium
PubChem CID6931305
Molecular FormulaC21H34NO3+
Molecular Weight348.51 g/mol
Exact Mass348.25
IUPAC Name[(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium
SMILESCC(=O)c1cc(C2CCCCC2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C
InChIInChI=1S/C21H33NO3/c1-15(23)19-12-17(16-8-6-5-7-9-16)10-11-20(19)25-14-18(24)13-22-21(2,3)4/h10-12,16,18,22,24H,5-9,13-14H2,1-4H3/p+1/t18-/m0/s1
InChIKeyYDNFNBFOFLARHO-SFHVURJKSA-O
XLogP3.04
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium?
The IUPAC name of [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium (CID 6931305) is [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium.
What is the SMILES notation for [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium?
The canonical SMILES for [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium is CC(=O)c1cc(C2CCCCC2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C.
What is the InChIKey of [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium?
The InChIKey is YDNFNBFOFLARHO-SFHVURJKSA-O. The full InChI is InChI=1S/C21H33NO3/c1-15(23)19-12-17(16-8-6-5-7-9-16)10-11-20(19)25-14-18(24)13-22-21(2,3)4/h10-12,16,18,22,24H,5-9,13-14H2,1-4H3/p+1/t18-/m0/s1.
What are the key properties of [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium?
[(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium has a molecular weight of 348.51 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium is sourced from PubChem (CID 6931305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).