tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate

C23H23N3O3 — CID 175149425

IUPACtert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2cc(-c3cccc(C#N)c3)ccc2o1
InChIInChI=1S/C23H23N3O3/c1-23(2,3)29-22(27)26-11-5-8-19(26)21-25-18-13-17(9-10-20(18)28-21)16-7-4-6-15(12-16)14-24/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3
InChIKeyPBIZFLDOAGBJNY-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.44
Rot. Bonds2

About tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 175149425) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID175149425
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Nametert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2cc(-c3cccc(C#N)c3)ccc2o1
InChIInChI=1S/C23H23N3O3/c1-23(2,3)29-22(27)26-11-5-8-19(26)21-25-18-13-17(9-10-20(18)28-21)16-7-4-6-15(12-16)14-24/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3
InChIKeyPBIZFLDOAGBJNY-UHFFFAOYSA-N
XLogP5.44
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
(4-tert-butylphenyl)-[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015376
(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015259
tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454621
1-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 46107209
[2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 46107292
tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 18396225
(2-chlorophenyl)-[(2R)-2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015438
3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 42880427
tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454520
(3-fluorophenyl)-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015261
1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 93015615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate (CID 175149425) is tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2cc(-c3cccc(C#N)c3)ccc2o1.
What is the InChIKey of tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PBIZFLDOAGBJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-23(2,3)29-22(27)26-11-5-8-19(26)21-25-18-13-17(9-10-20(18)28-21)16-7-4-6-15(12-16)14-24/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175149425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).