2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

C31H50N2O8Si — CID 11227258

IUPAC2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@](C(=O)OCc2ccccc2)([C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)N1C(=O)OC
InChIInChI=1S/C31H50N2O8Si/c1-11-15-23-18-19-31(33(23)28(37)38-8,26(35)39-20-22-16-13-12-14-17-22)25(34)24(32-27(36)41-29(2,3)4)21-40-42(9,10)30(5,6)7/h11-14,16-17,23-25,34H,1,15,18-21H2,2-10H3,(H,32,36)/t23-,24+,25-,31+/m0/s1
InChIKeyZXNXSJWETATMHD-TXHDDHBJSA-N
MW606.83 g/mol
LogP5.55
Rot. Bonds11

About 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 11227258) has the molecular formula C31H50N2O8Si and a molecular weight of 606.83 g/mol. Its IUPAC name is 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID11227258
Molecular FormulaC31H50N2O8Si
Molecular Weight606.83 g/mol
Exact Mass606.33
IUPAC Name2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@](C(=O)OCc2ccccc2)([C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)N1C(=O)OC
InChIInChI=1S/C31H50N2O8Si/c1-11-15-23-18-19-31(33(23)28(37)38-8,26(35)39-20-22-16-13-12-14-17-22)25(34)24(32-27(36)41-29(2,3)4)21-40-42(9,10)30(5,6)7/h11-14,16-17,23-25,34H,1,15,18-21H2,2-10H3,(H,32,36)/t23-,24+,25-,31+/m0/s1
InChIKeyZXNXSJWETATMHD-TXHDDHBJSA-N
XLogP5.55
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate
CID 72582820
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11178230
1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 134939418
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10918211
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 67430248
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
CID 11238344
1-O-benzyl 2-O-methyl (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793123
tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate
CID 58909013

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 11227258) is 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1CC[C@](C(=O)OCc2ccccc2)([C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)N1C(=O)OC.
What is the InChIKey of 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ZXNXSJWETATMHD-TXHDDHBJSA-N. The full InChI is InChI=1S/C31H50N2O8Si/c1-11-15-23-18-19-31(33(23)28(37)38-8,26(35)39-20-22-16-13-12-14-17-22)25(34)24(32-27(36)41-29(2,3)4)21-40-42(9,10)30(5,6)7/h11-14,16-17,23-25,34H,1,15,18-21H2,2-10H3,(H,32,36)/t23-,24+,25-,31+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 606.83 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11227258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).