tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate

C30H50N2O5Si — CID 11466938

IUPACtert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1ccc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H50N2O5Si/c1-13-14-24(31-26(33)35-28(2,3)4)21-15-17-22(18-16-21)25-19-23(37-38(11,12)30(8,9)10)20-32(25)27(34)36-29(5,6)7/h13,15-18,23-25H,1,14,19-20H2,2-12H3,(H,31,33)/t23-,24+,25-/m1/s1
InChIKeyHKIIAFMHFFQCOU-DSNGMDLFSA-N
MW546.83 g/mol
LogP7.90
Rot. Bonds7

About tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 11466938) has the molecular formula C30H50N2O5Si and a molecular weight of 546.83 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID11466938
Molecular FormulaC30H50N2O5Si
Molecular Weight546.83 g/mol
Exact Mass546.35
IUPAC Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1ccc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H50N2O5Si/c1-13-14-24(31-26(33)35-28(2,3)4)21-15-17-22(18-16-21)25-19-23(37-38(11,12)30(8,9)10)20-32(25)27(34)36-29(5,6)7/h13,15-18,23-25H,1,14,19-20H2,2-12H3,(H,31,33)/t23-,24+,25-/m1/s1
InChIKeyHKIIAFMHFFQCOU-DSNGMDLFSA-N
XLogP7.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.83
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate (CID 11466938) is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate is C=CC[C@H](NC(=O)OC(C)(C)C)c1ccc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is HKIIAFMHFFQCOU-DSNGMDLFSA-N. The full InChI is InChI=1S/C30H50N2O5Si/c1-13-14-24(31-26(33)35-28(2,3)4)21-15-17-22(18-16-21)25-19-23(37-38(11,12)30(8,9)10)20-32(25)27(34)36-29(5,6)7/h13,15-18,23-25H,1,14,19-20H2,2-12H3,(H,31,33)/t23-,24+,25-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 546.83 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11466938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).