(4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C25H21BrN2O3 — CID 93015842

IUPAC(4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc2oc([C@H]3CCCN3C(=O)c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C25H21BrN2O3/c1-30-22-7-3-2-5-19(22)17-10-13-23-20(15-17)27-24(31-23)21-6-4-14-28(21)25(29)16-8-11-18(26)12-9-16/h2-3,5,7-13,15,21H,4,6,14H2,1H3/t21-/m1/s1
InChIKeyCVEGVMHKGQZISP-OAQYLSRUSA-N
MW477.36 g/mol
LogP6.24
Rot. Bonds4

About (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

(4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 93015842) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID93015842
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC Name(4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc2oc([C@H]3CCCN3C(=O)c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C25H21BrN2O3/c1-30-22-7-3-2-5-19(22)17-10-13-23-20(15-17)27-24(31-23)21-6-4-14-28(21)25(29)16-8-11-18(26)12-9-16/h2-3,5,7-13,15,21H,4,6,14H2,1H3/t21-/m1/s1
InChIKeyCVEGVMHKGQZISP-OAQYLSRUSA-N
XLogP6.24
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 46107517
2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 93015863
2-(4-fluorophenyl)-1-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 93015864
(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015259
phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107477
N-(3,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 42880552
N-(2,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107741
(2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 93016136
2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 46107738
N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107743
[2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 46107292
(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107367

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 93015842) is (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is COc1ccccc1-c1ccc2oc([C@H]3CCCN3C(=O)c3ccc(Br)cc3)nc2c1.
What is the InChIKey of (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CVEGVMHKGQZISP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-30-22-7-3-2-5-19(22)17-10-13-23-20(15-17)27-24(31-23)21-6-4-14-28(21)25(29)16-8-11-18(26)12-9-16/h2-3,5,7-13,15,21H,4,6,14H2,1H3/t21-/m1/s1.
What are the key properties of (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
(4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 477.36 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93015842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).