tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate

C26H28BrN3O3 — CID 163293886

IUPACtert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCc1c(Br)cccc1-c1nc2cc(CN3CCC(C(=O)OC(C)(C)C)CC3)cc(C#N)c2o1
InChIInChI=1S/C26H28BrN3O3/c1-16-20(6-5-7-21(16)27)24-29-22-13-17(12-19(14-28)23(22)32-24)15-30-10-8-18(9-11-30)25(31)33-26(2,3)4/h5-7,12-13,18H,8-11,15H2,1-4H3
InChIKeyVALQLRKTYNBUNW-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.99
Rot. Bonds4

About tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate

tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 163293886) has the molecular formula C26H28BrN3O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID163293886
Molecular FormulaC26H28BrN3O3
Molecular Weight510.43 g/mol
Exact Mass509.13
IUPAC Nametert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCc1c(Br)cccc1-c1nc2cc(CN3CCC(C(=O)OC(C)(C)C)CC3)cc(C#N)c2o1
InChIInChI=1S/C26H28BrN3O3/c1-16-20(6-5-7-21(16)27)24-29-22-13-17(12-19(14-28)23(22)32-24)15-30-10-8-18(9-11-30)25(31)33-26(2,3)4/h5-7,12-13,18H,8-11,15H2,1-4H3
InChIKeyVALQLRKTYNBUNW-UHFFFAOYSA-N
XLogP5.99
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 163293899
5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
CID 162516011
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147956
(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135146799
1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148471
2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 139338407
tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate
CID 164950157
methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 167063821
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-(2-pyrrolidin-1-ylacetyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135176865
1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 139551705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate (CID 163293886) is tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate is Cc1c(Br)cccc1-c1nc2cc(CN3CCC(C(=O)OC(C)(C)C)CC3)cc(C#N)c2o1.
What is the InChIKey of tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is VALQLRKTYNBUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3/c1-16-20(6-5-7-21(16)27)24-29-22-13-17(12-19(14-28)23(22)32-24)15-30-10-8-18(9-11-30)25(31)33-26(2,3)4/h5-7,12-13,18H,8-11,15H2,1-4H3.
What are the key properties of tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 163293886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).