tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate

C36H46BrF2N3O7 — CID 66724341

IUPACtert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(COCC(F)(F)COC(C)C)cc2)c1Br
InChIInChI=1S/C36H46BrF2N3O7/c1-23(2)47-22-35(38,39)21-46-20-25-11-13-27(14-12-25)36(45)16-18-42(33(44)48-34(4,5)6)19-29(36)31-30(37)32(49-41-31)28-10-8-7-9-26(28)15-17-40-24(3)43/h7-14,23,29,45H,15-22H2,1-6H3,(H,40,43)/t29-,36+/m1/s1
InChIKeyMIBNEFXBMWQISH-ZADIWHOSSA-N
MW750.68 g/mol
LogP6.97
Rot. Bonds13

About tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 66724341) has the molecular formula C36H46BrF2N3O7 and a molecular weight of 750.68 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID66724341
Molecular FormulaC36H46BrF2N3O7
Molecular Weight750.68 g/mol
Exact Mass749.25
IUPAC Nametert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(COCC(F)(F)COC(C)C)cc2)c1Br
InChIInChI=1S/C36H46BrF2N3O7/c1-23(2)47-22-35(38,39)21-46-20-25-11-13-27(14-12-25)36(45)16-18-42(33(44)48-34(4,5)6)19-29(36)31-30(37)32(49-41-31)28-10-8-7-9-26(28)15-17-40-24(3)43/h7-14,23,29,45H,15-22H2,1-6H3,(H,40,43)/t29-,36+/m1/s1
InChIKeyMIBNEFXBMWQISH-ZADIWHOSSA-N
XLogP6.97
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.68
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 140575405
tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate
CID 87122028
tert-butyl (3R,4R)-3-[5-[2-[(2S)-1-acetamido-5-methoxypentan-2-yl]phenyl]-4-bromo-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66724239
tert-butyl (3S,4R)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[2-methyl-4-[2-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]phenyl]piperidine-1-carboxylate
CID 66724150
tert-butyl (3R,4R)-3-[5-(2,6-dichlorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66724057
tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66724031
(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724159
N-[2-[2-[4-acetyl-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932235
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 68509459
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 41200103

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate (CID 66724341) is tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate is CC(=O)NCCc1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(COCC(F)(F)COC(C)C)cc2)c1Br.
What is the InChIKey of tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MIBNEFXBMWQISH-ZADIWHOSSA-N. The full InChI is InChI=1S/C36H46BrF2N3O7/c1-23(2)47-22-35(38,39)21-46-20-25-11-13-27(14-12-25)36(45)16-18-42(33(44)48-34(4,5)6)19-29(36)31-30(37)32(49-41-31)28-10-8-7-9-26(28)15-17-40-24(3)43/h7-14,23,29,45H,15-22H2,1-6H3,(H,40,43)/t29-,36+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 750.68 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 66724341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).