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

C27H28Cl2F2N2O5 — CID 66724057

IUPACtert-butyl (3R,4R)-3-[5-(2,6-dichlorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(O)c1c([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)noc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C27H28Cl2F2N2O5/c1-14(34)21-23(32-38-24(21)22-17(28)6-5-7-18(22)29)16-13-33(25(35)37-26(2,3)4)11-10-27(16,36)15-8-9-19(30)20(31)12-15/h5-9,12,14,16,34,36H,10-11,13H2,1-4H3/t14?,16-,27+/m1/s1
InChIKeyJAEVMQACXUPXKQ-YGIJPQEBSA-N
MW569.43 g/mol
LogP6.59
Rot. Bonds4

About 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

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 (PubChem CID 66724057) has the molecular formula C27H28Cl2F2N2O5 and a molecular weight of 569.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[5-(2,6-dichlorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID66724057
Molecular FormulaC27H28Cl2F2N2O5
Molecular Weight569.43 g/mol
Exact Mass568.13
IUPAC Nametert-butyl (3R,4R)-3-[5-(2,6-dichlorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(O)c1c([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)noc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C27H28Cl2F2N2O5/c1-14(34)21-23(32-38-24(21)22-17(28)6-5-7-18(22)29)16-13-33(25(35)37-26(2,3)4)11-10-27(16,36)15-8-9-19(30)20(31)12-15/h5-9,12,14,16,34,36H,10-11,13H2,1-4H3/t14?,16-,27+/m1/s1
InChIKeyJAEVMQACXUPXKQ-YGIJPQEBSA-N
XLogP6.59
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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 (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)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66724031
tert-butyl (3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylate
CID 123244551
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 169226253
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608452
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130307042
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 110145856

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)c1c([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)noc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is JAEVMQACXUPXKQ-YGIJPQEBSA-N. The full InChI is InChI=1S/C27H28Cl2F2N2O5/c1-14(34)21-23(32-38-24(21)22-17(28)6-5-7-18(22)29)16-13-33(25(35)37-26(2,3)4)11-10-27(16,36)15-8-9-19(30)20(31)12-15/h5-9,12,14,16,34,36H,10-11,13H2,1-4H3/t14?,16-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 569.43 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66724057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).