(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C29H30N2O2 — CID 93015376

IUPAC(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(-c2ccc3oc([C@H]4CCCN4C(=O)c4ccc(C(C)(C)C)cc4)nc3c2)c1
InChIInChI=1S/C29H30N2O2/c1-19-7-5-8-21(17-19)22-12-15-26-24(18-22)30-27(33-26)25-9-6-16-31(25)28(32)20-10-13-23(14-11-20)29(2,3)4/h5,7-8,10-15,17-18,25H,6,9,16H2,1-4H3/t25-/m1/s1
InChIKeyDJQQQFGINZDOCB-RUZDIDTESA-N
MW438.57 g/mol
LogP7.08
Rot. Bonds3

About (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 93015376) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID93015376
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(-c2ccc3oc([C@H]4CCCN4C(=O)c4ccc(C(C)(C)C)cc4)nc3c2)c1
InChIInChI=1S/C29H30N2O2/c1-19-7-5-8-21(17-19)22-12-15-26-24(18-22)30-27(33-26)25-9-6-16-31(25)28(32)20-10-13-23(14-11-20)29(2,3)4/h5,7-8,10-15,17-18,25H,6,9,16H2,1-4H3/t25-/m1/s1
InChIKeyDJQQQFGINZDOCB-RUZDIDTESA-N
XLogP7.08
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 93015379
(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107367
[2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 46107292
(3-fluorophenyl)-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015261
(3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015649
(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015259
[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 46107445
thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015395
furan-2-yl-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107266
(3-chlorophenyl)-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 42880451
(3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107225
phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107477

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 93015376) is (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is Cc1cccc(-c2ccc3oc([C@H]4CCCN4C(=O)c4ccc(C(C)(C)C)cc4)nc3c2)c1.
What is the InChIKey of (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is DJQQQFGINZDOCB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30N2O2/c1-19-7-5-8-21(17-19)22-12-15-26-24(18-22)30-27(33-26)25-9-6-16-31(25)28(32)20-10-13-23(14-11-20)29(2,3)4/h5,7-8,10-15,17-18,25H,6,9,16H2,1-4H3/t25-/m1/s1.
What are the key properties of (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 438.57 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93015376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).