2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C25H28FN3O4 — CID 71475507

IUPAC2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)OCC(C)C)CC4)nc3c2)cc1F
InChIInChI=1S/C25H28FN3O4/c1-15(2)14-32-25(31)29-10-8-16(9-11-29)24-28-21-13-18(5-7-22(21)33-24)17-4-6-19(20(26)12-17)23(30)27-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,30)
InChIKeyFORXBXJTKATVBZ-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.97
Rot. Bonds5

About 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 71475507) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID71475507
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)OCC(C)C)CC4)nc3c2)cc1F
InChIInChI=1S/C25H28FN3O4/c1-15(2)14-32-25(31)29-10-8-16(9-11-29)24-28-21-13-18(5-7-22(21)33-24)17-4-6-19(20(26)12-17)23(30)27-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,30)
InChIKeyFORXBXJTKATVBZ-UHFFFAOYSA-N
XLogP4.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71257268
tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114210
propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71263395
propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114200
pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114201
6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
CID 71114203
1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 71114476
4-[5-[6-(methylcarbamoyl)-3-pyridinyl]-1,3-benzoxazol-2-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 122444191
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120564823

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 71475507) is 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is CNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)OCC(C)C)CC4)nc3c2)cc1F.
What is the InChIKey of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FORXBXJTKATVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-15(2)14-32-25(31)29-10-8-16(9-11-29)24-28-21-13-18(5-7-22(21)33-24)17-4-6-19(20(26)12-17)23(30)27-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,30).
What are the key properties of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71475507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).