tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate

C23H39N3O4Si — CID 86655569

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CCc2c(C(N)=NO)cccc21
InChIInChI=1S/C23H39N3O4Si/c1-22(2,3)30-21(27)26(14-15-29-31(7,8)23(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(24)25-28/h9-11,19,28H,12-15H2,1-8H3,(H2,24,25)/t19-/m1/s1
InChIKeySBILRNWFWIDOLV-LJQANCHMSA-N
MW449.67 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 86655569) has the molecular formula C23H39N3O4Si and a molecular weight of 449.67 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID86655569
Molecular FormulaC23H39N3O4Si
Molecular Weight449.67 g/mol
Exact Mass449.27
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CCc2c(C(N)=NO)cccc21
InChIInChI=1S/C23H39N3O4Si/c1-22(2,3)30-21(27)26(14-15-29-31(7,8)23(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(24)25-28/h9-11,19,28H,12-15H2,1-8H3,(H2,24,25)/t19-/m1/s1
InChIKeySBILRNWFWIDOLV-LJQANCHMSA-N
XLogP5.03
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.67
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate (CID 86655569) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CCc2c(C(N)=NO)cccc21.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is SBILRNWFWIDOLV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H39N3O4Si/c1-22(2,3)30-21(27)26(14-15-29-31(7,8)23(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(24)25-28/h9-11,19,28H,12-15H2,1-8H3,(H2,24,25)/t19-/m1/s1.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 449.67 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1R)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 86655569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).