(4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one

C31H42BrNO2Si — CID 11827902

IUPAC(4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one
SMILESC=CCC[C@@H](CC(CC(=C)Br)C(=O)N1CCCC1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42BrNO2Si/c1-6-7-16-27(24-26(23-25(2)32)30(34)33-21-14-15-22-33)35-36(31(3,4)5,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h6,8-13,17-20,26-27H,1-2,7,14-16,21-24H2,3-5H3/t26?,27-/m0/s1
InChIKeyBDQGIKVMOCAAEW-GEVKEYJPSA-N
MW568.67 g/mol
LogP6.83
Rot. Bonds12

About (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one

(4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one (PubChem CID 11827902) has the molecular formula C31H42BrNO2Si and a molecular weight of 568.67 g/mol. Its IUPAC name is (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one.

Molecular Properties

Compound Name(4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one
PubChem CID11827902
Molecular FormulaC31H42BrNO2Si
Molecular Weight568.67 g/mol
Exact Mass567.22
IUPAC Name(4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one
SMILESC=CCC[C@@H](CC(CC(=C)Br)C(=O)N1CCCC1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42BrNO2Si/c1-6-7-16-27(24-26(23-25(2)32)30(34)33-21-14-15-22-33)35-36(31(3,4)5,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h6,8-13,17-20,26-27H,1-2,7,14-16,21-24H2,3-5H3/t26?,27-/m0/s1
InChIKeyBDQGIKVMOCAAEW-GEVKEYJPSA-N
XLogP6.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.83
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

(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one
CID 10863293
4-[Tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one
CID 85293305
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one
CID 101259554
4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one
CID 134849748
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one
CID 101259555
2-[(2S,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-1-pyrrolidin-1-ylethanone
CID 101565967
2-[(2R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-1-pyrrolidin-1-ylethanone
CID 101565968

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one?
The IUPAC name of (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one (CID 11827902) is (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one.
What is the SMILES notation for (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one?
The canonical SMILES for (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one is C=CCC[C@@H](CC(CC(=C)Br)C(=O)N1CCCC1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one?
The InChIKey is BDQGIKVMOCAAEW-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H42BrNO2Si/c1-6-7-16-27(24-26(23-25(2)32)30(34)33-21-14-15-22-33)35-36(31(3,4)5,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h6,8-13,17-20,26-27H,1-2,7,14-16,21-24H2,3-5H3/t26?,27-/m0/s1.
What are the key properties of (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one?
(4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one has a molecular weight of 568.67 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-bromoprop-2-enyl)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one is sourced from PubChem (CID 11827902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).