tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate

C34H45FN2O7Si — CID 87714235

IUPACtert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(F)cc1)C(=O)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C34H45FN2O7Si/c1-33(2,3)44-32(40)36-18-19-37(21-24-14-16-26(35)17-15-24)31(39)30-29(41-22-25-12-10-9-11-13-25)28(38)20-27(43-30)23-42-45(7,8)34(4,5)6/h9-17,20H,18-19,21-23H2,1-8H3,(H,36,40)
InChIKeyGIJGIEDNXMXUPS-UHFFFAOYSA-N
MW640.83 g/mol
LogP7.05
Rot. Bonds12

About tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate (PubChem CID 87714235) has the molecular formula C34H45FN2O7Si and a molecular weight of 640.83 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate
PubChem CID87714235
Molecular FormulaC34H45FN2O7Si
Molecular Weight640.83 g/mol
Exact Mass640.30
IUPAC Nametert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(F)cc1)C(=O)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C34H45FN2O7Si/c1-33(2,3)44-32(40)36-18-19-37(21-24-14-16-26(35)17-15-24)31(39)30-29(41-22-25-12-10-9-11-13-25)28(38)20-27(43-30)23-42-45(7,8)34(4,5)6/h9-17,20H,18-19,21-23H2,1-8H3,(H,36,40)
InChIKeyGIJGIEDNXMXUPS-UHFFFAOYSA-N
XLogP7.05
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate (CID 87714235) is tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1ccc(F)cc1)C(=O)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate?
The InChIKey is GIJGIEDNXMXUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN2O7Si/c1-33(2,3)44-32(40)36-18-19-37(21-24-14-16-26(35)17-15-24)31(39)30-29(41-22-25-12-10-9-11-13-25)28(38)20-27(43-30)23-42-45(7,8)34(4,5)6/h9-17,20H,18-19,21-23H2,1-8H3,(H,36,40).
What are the key properties of tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate has a molecular weight of 640.83 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 87714235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).