tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate

C23H34N2O6 — CID 90091263

IUPACtert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H]([C@H](OC)[C@@H](C)C(=O)NCC(=O)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O6/c1-15(21(27)24-13-19(26)16-10-8-7-9-11-16)20(30-6)18-12-17(29-5)14-25(18)22(28)31-23(2,3)4/h7-11,15,17-18,20H,12-14H2,1-6H3,(H,24,27)/t15-,17-,18+,20-/m1/s1
InChIKeyLGEKKADHFQVCEX-PHXBYCTMSA-N
MW434.53 g/mol
LogP2.66
Rot. Bonds8

About tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 90091263) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID90091263
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Nametert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H]([C@H](OC)[C@@H](C)C(=O)NCC(=O)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O6/c1-15(21(27)24-13-19(26)16-10-8-7-9-11-16)20(30-6)18-12-17(29-5)14-25(18)22(28)31-23(2,3)4/h7-11,15,17-18,20H,12-14H2,1-6H3,(H,24,27)/t15-,17-,18+,20-/m1/s1
InChIKeyLGEKKADHFQVCEX-PHXBYCTMSA-N
XLogP2.66
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidine-1-carboxylate
CID 90091393
tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 90091411
(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 157485186
(2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 118193040
tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate
CID 59073516
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
(2R,3R)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 90091054
tert-butyl (2S,4S)-4-formyloxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propyl]pyrrolidine-1-carboxylate
CID 118192982
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 71171328
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 53356506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate (CID 90091263) is tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H]([C@H](OC)[C@@H](C)C(=O)NCC(=O)c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is LGEKKADHFQVCEX-PHXBYCTMSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-15(21(27)24-13-19(26)16-10-8-7-9-11-16)20(30-6)18-12-17(29-5)14-25(18)22(28)31-23(2,3)4/h7-11,15,17-18,20H,12-14H2,1-6H3,(H,24,27)/t15-,17-,18+,20-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90091263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).