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

C17H27NO3Si — CID 10543777

IUPAC(3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CCO)[C@@H]1CC#CCO
InChIInChI=1S/C17H27NO3Si/c1-17(2,3)22(4,5)18-15(11-7-9-13-20)14(16(18)21)10-6-8-12-19/h14-15,19-20H,10-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyLEIKJALOURZOOD-GJZGRUSLSA-N
MW321.49 g/mol
LogP1.59
Rot. Bonds3

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

(3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one (PubChem CID 10543777) has the molecular formula C17H27NO3Si and a molecular weight of 321.49 g/mol. Its IUPAC name is (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one
PubChem CID10543777
Molecular FormulaC17H27NO3Si
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CCO)[C@@H]1CC#CCO
InChIInChI=1S/C17H27NO3Si/c1-17(2,3)22(4,5)18-15(11-7-9-13-20)14(16(18)21)10-6-8-12-19/h14-15,19-20H,10-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyLEIKJALOURZOOD-GJZGRUSLSA-N
XLogP1.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one?
The IUPAC name of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one (CID 10543777) is (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one is CC(C)(C)[Si](C)(C)N1C(=O)[C@@H](CC#CCO)[C@@H]1CC#CCO.
What is the InChIKey of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one?
The InChIKey is LEIKJALOURZOOD-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27NO3Si/c1-17(2,3)22(4,5)18-15(11-7-9-13-20)14(16(18)21)10-6-8-12-19/h14-15,19-20H,10-13H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one?
(3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one has a molecular weight of 321.49 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-3,4-bis(4-hydroxybut-2-ynyl)azetidin-2-one is sourced from PubChem (CID 10543777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).