(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

C23H30FNO4 — CID 121399577

IUPAC(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OC[C@H](O)CF)cc1)c1ccc(OC[C@H](O)CN2CC2)cc1
InChIInChI=1S/C23H30FNO4/c1-23(2,17-3-7-21(8-4-17)28-15-19(26)13-24)18-5-9-22(10-6-18)29-16-20(27)14-25-11-12-25/h3-10,19-20,26-27H,11-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyRXEDKJIUYOCQCM-WOJBJXKFSA-N
MW403.49 g/mol
LogP2.78
Rot. Bonds11

About (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 121399577) has the molecular formula C23H30FNO4 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID121399577
Molecular FormulaC23H30FNO4
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Name(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OC[C@H](O)CF)cc1)c1ccc(OC[C@H](O)CN2CC2)cc1
InChIInChI=1S/C23H30FNO4/c1-23(2,17-3-7-21(8-4-17)28-15-19(26)13-24)18-5-9-22(10-6-18)29-16-20(27)14-25-11-12-25/h3-10,19-20,26-27H,11-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyRXEDKJIUYOCQCM-WOJBJXKFSA-N
XLogP2.78
TPSA61.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 72720826
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CID 780135
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135375916
(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 30734616
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
1-[2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperidine-4-carboxamide
CID 3519556

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 121399577) is (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OC[C@H](O)CF)cc1)c1ccc(OC[C@H](O)CN2CC2)cc1.
What is the InChIKey of (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is RXEDKJIUYOCQCM-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H30FNO4/c1-23(2,17-3-7-21(8-4-17)28-15-19(26)13-24)18-5-9-22(10-6-18)29-16-20(27)14-25-11-12-25/h3-10,19-20,26-27H,11-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 403.49 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 121399577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).