tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate

C29H42F2N2O7 — CID 59167973

IUPACtert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate
SMILESCOCO[C@@H]([C@H](Cc1cc(F)cc(F)c1)C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H42F2N2O7/c1-17(2)24-15-38-27(35)33(24)26(34)22(13-19-11-20(30)14-21(31)12-19)25(39-16-37-7)23-10-8-9-18(3)32(23)28(36)40-29(4,5)6/h11-12,14,17-18,22-25H,8-10,13,15-16H2,1-7H3/t18-,22-,23+,24+,25-/m0/s1
InChIKeyZNQWDQABZQSQGB-JIKCRDEFSA-N
MW568.66 g/mol
LogP5.29
Rot. Bonds9

About tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate (PubChem CID 59167973) has the molecular formula C29H42F2N2O7 and a molecular weight of 568.66 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate
PubChem CID59167973
Molecular FormulaC29H42F2N2O7
Molecular Weight568.66 g/mol
Exact Mass568.30
IUPAC Nametert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate
SMILESCOCO[C@@H]([C@H](Cc1cc(F)cc(F)c1)C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H42F2N2O7/c1-17(2)24-15-38-27(35)33(24)26(34)22(13-19-11-20(30)14-21(31)12-19)25(39-16-37-7)23-10-8-9-18(3)32(23)28(36)40-29(4,5)6/h11-12,14,17-18,22-25H,8-10,13,15-16H2,1-7H3/t18-,22-,23+,24+,25-/m0/s1
InChIKeyZNQWDQABZQSQGB-JIKCRDEFSA-N
XLogP5.29
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-methyl-2-[(2R)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylpropan-2-yl]pentanoate
CID 102516317
tert-butyl 2-[2-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68815845
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
3-[3-(3,5-difluorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 76723696
tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate
CID 90087804
tert-butyl (3R)-3-benzyl-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 14213076
tert-butyl N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate
CID 101156410
tert-butyl (2R,4R)-2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 67316359
tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961718
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S)-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
CID 124638547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate (CID 59167973) is tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate is COCO[C@@H]([C@H](Cc1cc(F)cc(F)c1)C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is ZNQWDQABZQSQGB-JIKCRDEFSA-N. The full InChI is InChI=1S/C29H42F2N2O7/c1-17(2)24-15-38-27(35)33(24)26(34)22(13-19-11-20(30)14-21(31)12-19)25(39-16-37-7)23-10-8-9-18(3)32(23)28(36)40-29(4,5)6/h11-12,14,17-18,22-25H,8-10,13,15-16H2,1-7H3/t18-,22-,23+,24+,25-/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 568.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 59167973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).