(3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one

C17H25Br2NOSi — CID 10765821

IUPAC(3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CCBr)[C@@H]1CC#CCBr
InChIInChI=1S/C17H25Br2NOSi/c1-17(2,3)22(4,5)20-15(11-7-9-13-19)14(16(20)21)10-6-8-12-18/h14-15H,10-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyMKCQPEGRNUTPCA-GJZGRUSLSA-N
MW447.29 g/mol
LogP4.40
Rot. Bonds3

About (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one

(3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one (PubChem CID 10765821) has the molecular formula C17H25Br2NOSi and a molecular weight of 447.29 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one
PubChem CID10765821
Molecular FormulaC17H25Br2NOSi
Molecular Weight447.29 g/mol
Exact Mass445.01
IUPAC Name(3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CCBr)[C@@H]1CC#CCBr
InChIInChI=1S/C17H25Br2NOSi/c1-17(2,3)22(4,5)20-15(11-7-9-13-19)14(16(20)21)10-6-8-12-18/h14-15H,10-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyMKCQPEGRNUTPCA-GJZGRUSLSA-N
XLogP4.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one (CID 10765821) is (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one is CC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CCBr)[C@@H]1CC#CCBr.
What is the InChIKey of (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one?
The InChIKey is MKCQPEGRNUTPCA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25Br2NOSi/c1-17(2,3)22(4,5)20-15(11-7-9-13-19)14(16(20)21)10-6-8-12-18/h14-15H,10-13H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one?
(3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one has a molecular weight of 447.29 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(4-bromobut-2-ynyl)-1-[tert-butyl(dimethyl)silyl]azetidin-2-one is sourced from PubChem (CID 10765821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).