benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate

C27H43NO5Si — CID 70457435

IUPACbenzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=C(CCC(=O)OC(C)(C)C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H43NO5Si/c1-20(15-16-24(29)32-26(2,3)4)23-17-22(33-34(8,9)27(5,6)7)18-28(23)25(30)31-19-21-13-11-10-12-14-21/h10-14,22-23H,1,15-19H2,2-9H3/t22-,23-/m1/s1
InChIKeyCNPQQPQKXMSNDP-DHIUTWEWSA-N
MW489.73 g/mol
LogP6.47
Rot. Bonds8

About benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate

benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70457435) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID70457435
Molecular FormulaC27H43NO5Si
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Namebenzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=C(CCC(=O)OC(C)(C)C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H43NO5Si/c1-20(15-16-24(29)32-26(2,3)4)23-17-22(33-34(8,9)27(5,6)7)18-28(23)25(30)31-19-21-13-11-10-12-14-21/h10-14,22-23H,1,15-19H2,2-9H3/t22-,23-/m1/s1
InChIKeyCNPQQPQKXMSNDP-DHIUTWEWSA-N
XLogP6.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.47
H-Bond Donors ≤ 50
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 benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate (CID 70457435) is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate is C=C(CCC(=O)OC(C)(C)C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CNPQQPQKXMSNDP-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-20(15-16-24(29)32-26(2,3)4)23-17-22(33-34(8,9)27(5,6)7)18-28(23)25(30)31-19-21-13-11-10-12-14-21/h10-14,22-23H,1,15-19H2,2-9H3/t22-,23-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate?
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 489.73 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70457435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).