tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate

C33H39F2N3O9 — CID 177120732

IUPACtert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](Cc2ccc(-c3cnco3)cc2)[C@@H]1OC(=O)NCCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C33H39F2N3O9/c1-32(2,3)46-30(41)38-17-26(44-31(42)47-33(4,5)6)28(24(38)15-19-7-9-21(10-8-19)25-16-36-18-43-25)45-29(40)37-12-11-20-13-22(34)27(39)23(35)14-20/h7-10,13-14,16,18,24,26,28,39H,11-12,15,17H2,1-6H3,(H,37,40)/t24-,26+,28+/m1/s1
InChIKeyJYMVBDXJHYQTKM-XDIPAPSNSA-N
MW659.68 g/mol
LogP6.14
Rot. Bonds8

About tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 177120732) has the molecular formula C33H39F2N3O9 and a molecular weight of 659.68 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID177120732
Molecular FormulaC33H39F2N3O9
Molecular Weight659.68 g/mol
Exact Mass659.27
IUPAC Nametert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](Cc2ccc(-c3cnco3)cc2)[C@@H]1OC(=O)NCCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C33H39F2N3O9/c1-32(2,3)46-30(41)38-17-26(44-31(42)47-33(4,5)6)28(24(38)15-19-7-9-21(10-8-19)25-16-36-18-43-25)45-29(40)37-12-11-20-13-22(34)27(39)23(35)14-20/h7-10,13-14,16,18,24,26,28,39H,11-12,15,17H2,1-6H3,(H,37,40)/t24-,26+,28+/m1/s1
InChIKeyJYMVBDXJHYQTKM-XDIPAPSNSA-N
XLogP6.14
TPSA149.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952140
tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 177120635
tert-butyl N-[2-[3-(1,3-oxazol-5-yl)anilino]ethyl]carbamate
CID 103818671
tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane
CID 144746613
tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 177083465
tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55912296
[(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 176952697
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamate
CID 142473011
tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 154961403
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
tert-butyl 4-[[5-[3-(1,3-oxazol-5-yl)phenyl]-4H-imidazol-2-yl]methoxy]piperidine-1-carboxylate
CID 71228314

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 177120732) is tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](Cc2ccc(-c3cnco3)cc2)[C@@H]1OC(=O)NCCc1cc(F)c(O)c(F)c1.
What is the InChIKey of tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JYMVBDXJHYQTKM-XDIPAPSNSA-N. The full InChI is InChI=1S/C33H39F2N3O9/c1-32(2,3)46-30(41)38-17-26(44-31(42)47-33(4,5)6)28(24(38)15-19-7-9-21(10-8-19)25-16-36-18-43-25)45-29(40)37-12-11-20-13-22(34)27(39)23(35)14-20/h7-10,13-14,16,18,24,26,28,39H,11-12,15,17H2,1-6H3,(H,37,40)/t24-,26+,28+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 659.68 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177120732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).