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

C31H37F2N3O6 — CID 140575405

IUPACtert-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
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
InChIInChI=1S/C31H37F2N3O6/c1-18(37)26-27(35-42-28(26)22-9-7-6-8-20(22)12-14-34-19(2)38)23-17-36(29(39)41-30(3,4)5)15-13-31(23,40)21-10-11-24(32)25(33)16-21/h6-11,16,18,23,37,40H,12-15,17H2,1-5H3,(H,34,38)/t18?,23-,31+/m1/s1
InChIKeyBZVDKYCBBNXAIL-GJWYBQQKSA-N
MW585.65 g/mol
LogP4.96
Rot. Bonds7

About 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

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 (PubChem CID 140575405) has the molecular formula C31H37F2N3O6 and a molecular weight of 585.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140575405
Molecular FormulaC31H37F2N3O6
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Nametert-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
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
InChIInChI=1S/C31H37F2N3O6/c1-18(37)26-27(35-42-28(26)22-9-7-6-8-20(22)12-14-34-19(2)38)23-17-36(29(39)41-30(3,4)5)15-13-31(23,40)21-10-11-24(32)25(33)16-21/h6-11,16,18,23,37,40H,12-15,17H2,1-5H3,(H,34,38)/t18?,23-,31+/m1/s1
InChIKeyBZVDKYCBBNXAIL-GJWYBQQKSA-N
XLogP4.96
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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 (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 (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
(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 (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-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724035
tert-butyl (3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylate
CID 123244551
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 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
CID 66724229
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCc1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O.
What is the InChIKey of 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?
The InChIKey is BZVDKYCBBNXAIL-GJWYBQQKSA-N. The full InChI is InChI=1S/C31H37F2N3O6/c1-18(37)26-27(35-42-28(26)22-9-7-6-8-20(22)12-14-34-19(2)38)23-17-36(29(39)41-30(3,4)5)15-13-31(23,40)21-10-11-24(32)25(33)16-21/h6-11,16,18,23,37,40H,12-15,17H2,1-5H3,(H,34,38)/t18?,23-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 585.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140575405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).