tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C24H26FN3O4 — CID 71114210

IUPACtert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(N)=O)c(F)c4)ccc3o2)CC1
InChIInChI=1S/C24H26FN3O4/c1-24(2,3)32-23(30)28-10-8-14(9-11-28)22-27-19-13-16(5-7-20(19)31-22)15-4-6-17(21(26)29)18(25)12-15/h4-7,12-14H,8-11H2,1-3H3,(H2,26,29)
InChIKeyFJAUMWRXNNANAI-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 71114210) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID71114210
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Nametert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(N)=O)c(F)c4)ccc3o2)CC1
InChIInChI=1S/C24H26FN3O4/c1-24(2,3)32-23(30)28-10-8-14(9-11-28)22-27-19-13-16(5-7-20(19)31-22)15-4-6-17(21(26)29)18(25)12-15/h4-7,12-14H,8-11H2,1-3H3,(H2,26,29)
InChIKeyFJAUMWRXNNANAI-UHFFFAOYSA-N
XLogP4.85
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71475507
propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71257268
propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114200
propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71263395
tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
CID 170951246
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate
CID 90467663
2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444361
6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
CID 71114203
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
tert-butyl 4-(5-amino-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 95566122
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 71114210) is tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(N)=O)c(F)c4)ccc3o2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FJAUMWRXNNANAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-24(2,3)32-23(30)28-10-8-14(9-11-28)22-27-19-13-16(5-7-20(19)31-22)15-4-6-17(21(26)29)18(25)12-15/h4-7,12-14H,8-11H2,1-3H3,(H2,26,29).
What are the key properties of tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71114210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).