(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one

C18H26F3NO2Si — CID 135070889

IUPAC(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H26F3NO2Si/c1-17(2,3)25(4,5)24-12-14-15(18(19,20)21)16(23)22(14)11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15+/m1/s1
InChIKeySAHFNGZNKZGCHS-CABCVRRESA-N
MW373.49 g/mol
LogP4.60
Rot. Bonds5

About (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one

(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one (PubChem CID 135070889) has the molecular formula C18H26F3NO2Si and a molecular weight of 373.49 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one
PubChem CID135070889
Molecular FormulaC18H26F3NO2Si
Molecular Weight373.49 g/mol
Exact Mass373.17
IUPAC Name(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H26F3NO2Si/c1-17(2,3)25(4,5)24-12-14-15(18(19,20)21)16(23)22(14)11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15+/m1/s1
InChIKeySAHFNGZNKZGCHS-CABCVRRESA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(3R)-5-phenylpent-1-en-3-yl]-N-[2-tri(propan-2-yl)silyloxyethyl]acetamide
CID 134940928
N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide
CID 135054227
(3R,4S)-1-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)azetidin-2-one
CID 135070890
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-2-one
CID 102015004
(3S,4R)-1-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylazetidin-2-one
CID 59089983
(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylazetidin-2-one
CID 59089990
1-Benzyl-4-(difluoromethyl)-3-ethylazetidin-2-one
CID 10263634
1-Benzyl-4-(difluoromethyl)-3-methylazetidin-2-one
CID 11775832
Benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 67140434
(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67865243
1-Benzyl-4-(difluoromethyl)-3-propylazetidin-2-one
CID 85139027
(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 139646471

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one (CID 135070889) is (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C(F)(F)F)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one?
The InChIKey is SAHFNGZNKZGCHS-CABCVRRESA-N. The full InChI is InChI=1S/C18H26F3NO2Si/c1-17(2,3)25(4,5)24-12-14-15(18(19,20)21)16(23)22(14)11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one?
(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one has a molecular weight of 373.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one is sourced from PubChem (CID 135070889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).