1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one

C21H31NO3Si — CID 10690766

IUPAC1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one
SMILESCOc1ccc(COCC#CCC2CC(=O)N2[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H31NO3Si/c1-21(2,3)26(5,6)22-18(15-20(22)23)9-7-8-14-25-16-17-10-12-19(24-4)13-11-17/h10-13,18H,9,14-16H2,1-6H3
InChIKeyJSADVUSOVFSFIX-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.21
Rot. Bonds6

About 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one

1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one (PubChem CID 10690766) has the molecular formula C21H31NO3Si and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one
PubChem CID10690766
Molecular FormulaC21H31NO3Si
Molecular Weight373.57 g/mol
Exact Mass373.21
IUPAC Name1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one
SMILESCOc1ccc(COCC#CCC2CC(=O)N2[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H31NO3Si/c1-21(2,3)26(5,6)22-18(15-20(22)23)9-7-8-14-25-16-17-10-12-19(24-4)13-11-17/h10-13,18H,9,14-16H2,1-6H3
InChIKeyJSADVUSOVFSFIX-UHFFFAOYSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one (CID 10690766) is 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one is COc1ccc(COCC#CCC2CC(=O)N2[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one?
The InChIKey is JSADVUSOVFSFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3Si/c1-21(2,3)26(5,6)22-18(15-20(22)23)9-7-8-14-25-16-17-10-12-19(24-4)13-11-17/h10-13,18H,9,14-16H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one?
1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one has a molecular weight of 373.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one is sourced from PubChem (CID 10690766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).