tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate

C24H34F2N2O5 — CID 86615389

IUPACtert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2CC[C@@H](O)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C24H34F2N2O5/c1-14(29)28-20(11-15-9-16(25)12-17(26)10-15)21(32-24(28,5)6)19-8-7-18(30)13-27(19)22(31)33-23(2,3)4/h9-10,12,18-21,30H,7-8,11,13H2,1-6H3/t18-,19-,20+,21-/m1/s1
InChIKeyCOVWJCHHGVUUJT-MXEMCNAFSA-N
MW468.54 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate

tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate (PubChem CID 86615389) has the molecular formula C24H34F2N2O5 and a molecular weight of 468.54 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate
PubChem CID86615389
Molecular FormulaC24H34F2N2O5
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Nametert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2CC[C@@H](O)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C24H34F2N2O5/c1-14(29)28-20(11-15-9-16(25)12-17(26)10-15)21(32-24(28,5)6)19-8-7-18(30)13-27(19)22(31)33-23(2,3)4/h9-10,12,18-21,30H,7-8,11,13H2,1-6H3/t18-,19-,20+,21-/m1/s1
InChIKeyCOVWJCHHGVUUJT-MXEMCNAFSA-N
XLogP3.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(3,3-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate
CID 68817555
tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate
CID 68814974
tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67562555
(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
CID 11327845
tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate
CID 59168018
tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 159798871
2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66697682
tert-butyl 2-acetyl-5-hydroxypiperidine-1-carboxylate
CID 160765537
tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 71305956
(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2S)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 87734223
(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-[[(2R)-oxiran-2-yl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 87734189
(2S,5S)-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66776878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate (CID 86615389) is tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2CC[C@@H](O)CN2C(=O)OC(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate?
The InChIKey is COVWJCHHGVUUJT-MXEMCNAFSA-N. The full InChI is InChI=1S/C24H34F2N2O5/c1-14(29)28-20(11-15-9-16(25)12-17(26)10-15)21(32-24(28,5)6)19-8-7-18(30)13-27(19)22(31)33-23(2,3)4/h9-10,12,18-21,30H,7-8,11,13H2,1-6H3/t18-,19-,20+,21-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate?
tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 86615389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).