(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol

C17H27NO3 — CID 97307841

IUPAC(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(OC[C@@H](O)CN2CC(CO)C2)cc1
InChIInChI=1S/C17H27NO3/c1-17(2,3)14-4-6-16(7-5-14)21-12-15(20)10-18-8-13(9-18)11-19/h4-7,13,15,19-20H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyPJGQELGCOFHWLW-HNNXBMFYSA-N
MW293.41 g/mol
LogP1.65
Rot. Bonds6

About (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol

(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol (PubChem CID 97307841) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol
PubChem CID97307841
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(OC[C@@H](O)CN2CC(CO)C2)cc1
InChIInChI=1S/C17H27NO3/c1-17(2,3)14-4-6-16(7-5-14)21-12-15(20)10-18-8-13(9-18)11-19/h4-7,13,15,19-20H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyPJGQELGCOFHWLW-HNNXBMFYSA-N
XLogP1.65
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-3-ol
CID 110877607
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921385
(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 51422962
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 110882716
1-(4-aminophenoxy)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43590041
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol (CID 97307841) is (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol is CC(C)(C)c1ccc(OC[C@@H](O)CN2CC(CO)C2)cc1.
What is the InChIKey of (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol?
The InChIKey is PJGQELGCOFHWLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2,3)14-4-6-16(7-5-14)21-12-15(20)10-18-8-13(9-18)11-19/h4-7,13,15,19-20H,8-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol?
(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol is sourced from PubChem (CID 97307841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).