(R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol

C33H31BrN2O2 — CID 134998699

IUPAC(R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol
SMILESCC1(C)COC(C2C([C@H](O)c3ccc(Br)cc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C33H31BrN2O2/c1-32(2)22-38-31(35-32)29-28(30(37)23-18-20-27(34)21-19-23)36(29)33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-30,37H,22H2,1-2H3/t28?,29?,30-,36?/m1/s1
InChIKeyIQHOPZDWOZHRLI-IMYWEWPBSA-N
MW567.53 g/mol
LogP6.73
Rot. Bonds7

About (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol

(R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol (PubChem CID 134998699) has the molecular formula C33H31BrN2O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol.

Molecular Properties

Compound Name(R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol
PubChem CID134998699
Molecular FormulaC33H31BrN2O2
Molecular Weight567.53 g/mol
Exact Mass566.16
IUPAC Name(R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol
SMILESCC1(C)COC(C2C([C@H](O)c3ccc(Br)cc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C33H31BrN2O2/c1-32(2)22-38-31(35-32)29-28(30(37)23-18-20-27(34)21-19-23)36(29)33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-30,37H,22H2,1-2H3/t28?,29?,30-,36?/m1/s1
InChIKeyIQHOPZDWOZHRLI-IMYWEWPBSA-N
XLogP6.73
TPSA44.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol
CID 134998520
(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol
CID 134999193
(R)-(4-bromophenyl)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol
CID 17748048
1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol
CID 17748050
(R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol
CID 102380262
(1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol
CID 102380266

Frequently Asked Questions

What is the IUPAC name of (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol?
The IUPAC name of (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol (CID 134998699) is (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol.
What is the SMILES notation for (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol?
The canonical SMILES for (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol is CC1(C)COC(C2C([C@H](O)c3ccc(Br)cc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol?
The InChIKey is IQHOPZDWOZHRLI-IMYWEWPBSA-N. The full InChI is InChI=1S/C33H31BrN2O2/c1-32(2)22-38-31(35-32)29-28(30(37)23-18-20-27(34)21-19-23)36(29)33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-30,37H,22H2,1-2H3/t28?,29?,30-,36?/m1/s1.
What are the key properties of (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol?
(R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol has a molecular weight of 567.53 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol is sourced from PubChem (CID 134998699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).