(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one

C22H35NO2Si — CID 142700779

IUPAC(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@]1(C)C(=O)N([C@H](C)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO2Si/c1-9-15-22(6)19(25-26(7,8)21(3,4)5)16-23(20(22)24)17(2)18-13-11-10-12-14-18/h9-14,17,19H,1,15-16H2,2-8H3/t17-,19-,22+/m1/s1
InChIKeyGYYCPQUCDCVJMF-JUXOCIIHSA-N
MW373.61 g/mol
LogP5.56
Rot. Bonds6

About (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one (PubChem CID 142700779) has the molecular formula C22H35NO2Si and a molecular weight of 373.61 g/mol. Its IUPAC name is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
PubChem CID142700779
Molecular FormulaC22H35NO2Si
Molecular Weight373.61 g/mol
Exact Mass373.24
IUPAC Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@]1(C)C(=O)N([C@H](C)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO2Si/c1-9-15-22(6)19(25-26(7,8)21(3,4)5)16-23(20(22)24)17(2)18-13-11-10-12-14-18/h9-14,17,19H,1,15-16H2,2-8H3/t17-,19-,22+/m1/s1
InChIKeyGYYCPQUCDCVJMF-JUXOCIIHSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one (CID 142700779) is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one is C=CC[C@]1(C)C(=O)N([C@H](C)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one?
The InChIKey is GYYCPQUCDCVJMF-JUXOCIIHSA-N. The full InChI is InChI=1S/C22H35NO2Si/c1-9-15-22(6)19(25-26(7,8)21(3,4)5)16-23(20(22)24)17(2)18-13-11-10-12-14-18/h9-14,17,19H,1,15-16H2,2-8H3/t17-,19-,22+/m1/s1.
What are the key properties of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one?
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one has a molecular weight of 373.61 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 142700779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).