(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one

C20H31NO2Si — CID 102012892

IUPAC(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H31NO2Si/c1-7-11-17-18(23-24(5,6)20(2,3)4)14-19(22)21(17)15-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18-/m0/s1
InChIKeyXMPBZIUPNNBDDU-ROUUACIJSA-N
MW345.56 g/mol
LogP4.75
Rot. Bonds6

About (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one

(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one (PubChem CID 102012892) has the molecular formula C20H31NO2Si and a molecular weight of 345.56 g/mol. Its IUPAC name is (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one
PubChem CID102012892
Molecular FormulaC20H31NO2Si
Molecular Weight345.56 g/mol
Exact Mass345.21
IUPAC Name(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H31NO2Si/c1-7-11-17-18(23-24(5,6)20(2,3)4)14-19(22)21(17)15-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18-/m0/s1
InChIKeyXMPBZIUPNNBDDU-ROUUACIJSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-1-benzyl-5-(fluoromethyl)pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 135010273
(3R,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 10072426
(3R*,4S*,5R*)-5-allyl-1-benzyl-3,4-bis(tert-butyldimethylsilyloxy)-2-pyrrolidinone
CID 10412681
(3S,4R)-1-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylazetidin-2-one
CID 59089983
(R)-1-benzyl-3-((S)-1-hydroxy-3-methylbutyl)pyrrolidin-2-one
CID 59536630
(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one
CID 91250996
(S)-3-((tert-butyldimethylsilyl)oxy)-1-(4-(difluoromethyl)benzyl)pyrrolidin-2-one
CID 123626683
[3-[Tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 141450730
3-[Tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 173587331
(2S,4R)-1-benzyl-2-formyl-4-(t-butyldimethylsilyloxy)pyrrolidine
CID 50922891
(3R,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one
CID 10095360
(3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one
CID 10751347

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one (CID 102012892) is (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one is C=CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one?
The InChIKey is XMPBZIUPNNBDDU-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31NO2Si/c1-7-11-17-18(23-24(5,6)20(2,3)4)14-19(22)21(17)15-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one?
(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one has a molecular weight of 345.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102012892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).