tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate

C30H48N2O7Si — CID 11330647

IUPACtert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N[C@H](CC(=O)OCC)c1ccc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H48N2O7Si/c1-11-17-37-27(34)31-24(19-26(33)36-12-2)21-13-15-22(16-14-21)25-18-23(39-40(9,10)30(6,7)8)20-32(25)28(35)38-29(3,4)5/h11,13-16,23-25H,1,12,17-20H2,2-10H3,(H,31,34)/t23-,24-,25-/m1/s1
InChIKeyDMGZRFAARDZHJT-UBFVSLLYSA-N
MW576.81 g/mol
LogP6.67
Rot. Bonds10

About tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 11330647) has the molecular formula C30H48N2O7Si and a molecular weight of 576.81 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID11330647
Molecular FormulaC30H48N2O7Si
Molecular Weight576.81 g/mol
Exact Mass576.32
IUPAC Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N[C@H](CC(=O)OCC)c1ccc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H48N2O7Si/c1-11-17-37-27(34)31-24(19-26(33)36-12-2)21-13-15-22(16-14-21)25-18-23(39-40(9,10)30(6,7)8)20-32(25)28(35)38-29(3,4)5/h11,13-16,23-25H,1,12,17-20H2,2-10H3,(H,31,34)/t23-,24-,25-/m1/s1
InChIKeyDMGZRFAARDZHJT-UBFVSLLYSA-N
XLogP6.67
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate
CID 10763827
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10669664
ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142084360
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 67752118
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 67749947
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57199298
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10862338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate (CID 11330647) is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N[C@H](CC(=O)OCC)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-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is DMGZRFAARDZHJT-UBFVSLLYSA-N. The full InChI is InChI=1S/C30H48N2O7Si/c1-11-17-37-27(34)31-24(19-26(33)36-12-2)21-13-15-22(16-14-21)25-18-23(39-40(9,10)30(6,7)8)20-32(25)28(35)38-29(3,4)5/h11,13-16,23-25H,1,12,17-20H2,2-10H3,(H,31,34)/t23-,24-,25-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 576.81 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11330647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).