tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C25H40BrN3O4Si — CID 66809717

IUPACtert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)N(CC=CC1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C)c1ncccc1Br
InChIInChI=1S/C25H40BrN3O4Si/c1-18(30)28(22-19(26)12-10-15-27-22)16-11-13-20-21(33-34(8,9)25(5,6)7)14-17-29(20)23(31)32-24(2,3)4/h10-13,15,20-21H,14,16-17H2,1-9H3
InChIKeyTXBLORFOAKCKJC-UHFFFAOYSA-N
MW554.60 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 66809717) has the molecular formula C25H40BrN3O4Si and a molecular weight of 554.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID66809717
Molecular FormulaC25H40BrN3O4Si
Molecular Weight554.60 g/mol
Exact Mass553.20
IUPAC Nametert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)N(CC=CC1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C)c1ncccc1Br
InChIInChI=1S/C25H40BrN3O4Si/c1-18(30)28(22-19(26)12-10-15-27-22)16-11-13-20-21(33-34(8,9)25(5,6)7)14-17-29(20)23(31)32-24(2,3)4/h10-13,15,20-21H,14,16-17H2,1-9H3
InChIKeyTXBLORFOAKCKJC-UHFFFAOYSA-N
XLogP6.15
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.15
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 tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 66809717) is tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(=O)N(CC=CC1C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C)c1ncccc1Br.
What is the InChIKey of tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is TXBLORFOAKCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BrN3O4Si/c1-18(30)28(22-19(26)12-10-15-27-22)16-11-13-20-21(33-34(8,9)25(5,6)7)14-17-29(20)23(31)32-24(2,3)4/h10-13,15,20-21H,14,16-17H2,1-9H3.
What are the key properties of tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66809717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).