[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate

C24H38N4O5Si — CID 175086708

IUPAC[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2cc(CC#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C24H38N4O5Si/c1-23(2,3)26-22(29)33-19-14-18(16-32-34(7,8)24(4,5)6)27(15-19)21-13-17(11-12-25)9-10-20(21)28(30)31/h9-10,13,18-19H,11,14-16H2,1-8H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyQXOOOFDSAXLTNX-OALUTQOASA-N
MW490.68 g/mol
LogP5.15
Rot. Bonds7

About [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate

[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 175086708) has the molecular formula C24H38N4O5Si and a molecular weight of 490.68 g/mol. Its IUPAC name is [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate
PubChem CID175086708
Molecular FormulaC24H38N4O5Si
Molecular Weight490.68 g/mol
Exact Mass490.26
IUPAC Name[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2cc(CC#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C24H38N4O5Si/c1-23(2,3)26-22(29)33-19-14-18(16-32-34(7,8)24(4,5)6)27(15-19)21-13-17(11-12-25)9-10-20(21)28(30)31/h9-10,13,18-19H,11,14-16H2,1-8H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyQXOOOFDSAXLTNX-OALUTQOASA-N
XLogP5.15
TPSA117.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate (CID 175086708) is [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2cc(CC#N)ccc2[N+](=O)[O-])C1.
What is the InChIKey of [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
The InChIKey is QXOOOFDSAXLTNX-OALUTQOASA-N. The full InChI is InChI=1S/C24H38N4O5Si/c1-23(2,3)26-22(29)33-19-14-18(16-32-34(7,8)24(4,5)6)27(15-19)21-13-17(11-12-25)9-10-20(21)28(30)31/h9-10,13,18-19H,11,14-16H2,1-8H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 490.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).