tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C29H39NO8 — CID 169246190

IUPACtert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(C)cc1O[C@H](C)CO
InChIInChI=1S/C29H39NO8/c1-19-12-24(26(27(32)34-6)25(13-19)37-20(2)16-31)36-18-22-14-23(35-17-21-10-8-7-9-11-21)15-30(22)28(33)38-29(3,4)5/h7-13,20,22-23,31H,14-18H2,1-6H3/t20-,22-,23+/m1/s1
InChIKeySQISOLLODVVMRJ-MZYLBHOOSA-N
MW529.63 g/mol
LogP4.51
Rot. Bonds10

About tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 169246190) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID169246190
Molecular FormulaC29H39NO8
Molecular Weight529.63 g/mol
Exact Mass529.27
IUPAC Nametert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(C)cc1O[C@H](C)CO
InChIInChI=1S/C29H39NO8/c1-19-12-24(26(27(32)34-6)25(13-19)37-20(2)16-31)36-18-22-14-23(35-17-21-10-8-7-9-11-21)15-30(22)28(33)38-29(3,4)5/h7-13,20,22-23,31H,14-18H2,1-6H3/t20-,22-,23+/m1/s1
InChIKeySQISOLLODVVMRJ-MZYLBHOOSA-N
XLogP4.51
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 170308269
tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246140
tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 169246044
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
CID 66962068
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
CID 58804706
tert-butyl (2S,4S)-2-[(2-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 86595079
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 101142781

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 169246190) is tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate is COC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(C)cc1O[C@H](C)CO.
What is the InChIKey of tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is SQISOLLODVVMRJ-MZYLBHOOSA-N. The full InChI is InChI=1S/C29H39NO8/c1-19-12-24(26(27(32)34-6)25(13-19)37-20(2)16-31)36-18-22-14-23(35-17-21-10-8-7-9-11-21)15-30(22)28(33)38-29(3,4)5/h7-13,20,22-23,31H,14-18H2,1-6H3/t20-,22-,23+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 169246190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).