(4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate

C24H35NO5Si — CID 57027752

IUPAC(4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate
SMILESC#CC[C@H]1[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1CC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H35NO5Si/c1-9-10-20-22(17(2)30-31(7,8)24(3,4)5)23(27)25(20)15-21(26)29-16-18-11-13-19(28-6)14-12-18/h1,11-14,17,20,22H,10,15-16H2,2-8H3/t17-,20-,22+/m0/s1
InChIKeyPAROFYZHBYMGPV-RBDMOPTHSA-N
MW445.63 g/mol
LogP4.00
Rot. Bonds9

About (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate

(4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate (PubChem CID 57027752) has the molecular formula C24H35NO5Si and a molecular weight of 445.63 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate
PubChem CID57027752
Molecular FormulaC24H35NO5Si
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name(4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate
SMILESC#CC[C@H]1[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1CC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H35NO5Si/c1-9-10-20-22(17(2)30-31(7,8)24(3,4)5)23(27)25(20)15-21(26)29-16-18-11-13-19(28-6)14-12-18/h1,11-14,17,20,22H,10,15-16H2,2-8H3/t17-,20-,22+/m0/s1
InChIKeyPAROFYZHBYMGPV-RBDMOPTHSA-N
XLogP4.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 138115684
CID 138374083
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CID 20407171
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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate (CID 57027752) is (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate is C#CC[C@H]1[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1CC(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate?
The InChIKey is PAROFYZHBYMGPV-RBDMOPTHSA-N. The full InChI is InChI=1S/C24H35NO5Si/c1-9-10-20-22(17(2)30-31(7,8)24(3,4)5)23(27)25(20)15-21(26)29-16-18-11-13-19(28-6)14-12-18/h1,11-14,17,20,22H,10,15-16H2,2-8H3/t17-,20-,22+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate?
(4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate has a molecular weight of 445.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate is sourced from PubChem (CID 57027752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).