1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

C19H39NO3Si2 — CID 102367454

IUPAC1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H39NO3Si2/c1-12-17(21)20-13-15(22-24(8,9)18(2,3)4)16(14-20)23-25(10,11)19(5,6)7/h12,15-16H,1,13-14H2,2-11H3/t15-,16-/m0/s1
InChIKeyJTDSZGSRWNKJNM-HOTGVXAUSA-N
MW385.70 g/mol
LogP4.80
Rot. Bonds5

About 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 102367454) has the molecular formula C19H39NO3Si2 and a molecular weight of 385.70 g/mol. Its IUPAC name is 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID102367454
Molecular FormulaC19H39NO3Si2
Molecular Weight385.70 g/mol
Exact Mass385.25
IUPAC Name1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H39NO3Si2/c1-12-17(21)20-13-15(22-24(8,9)18(2,3)4)16(14-20)23-25(10,11)19(5,6)7/h12,15-16H,1,13-14H2,2-11H3/t15-,16-/m0/s1
InChIKeyJTDSZGSRWNKJNM-HOTGVXAUSA-N
XLogP4.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.70
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidine-1-carboxylic acid
CID 90311649
tert-butyl (4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-formylpyrrolidine-1-carboxylate
CID 87184709
tert-butyl 3-amino-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 171756063
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid
CID 67282800
4-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyl-3-trimethylsilylcarbonylcyclopentan-1-one
CID 139655439
tert-butyl 3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 73081086
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
prop-2-enyl 4-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 54155177
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 102367454) is 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JTDSZGSRWNKJNM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H39NO3Si2/c1-12-17(21)20-13-15(22-24(8,9)18(2,3)4)16(14-20)23-25(10,11)19(5,6)7/h12,15-16H,1,13-14H2,2-11H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 385.70 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 102367454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).