methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate

C21H39NO4Si — CID 177449009

IUPACmethyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate
SMILESC=CC(C)(C)OC/C(=C/C(=O)OC)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39NO4Si/c1-10-21(5,6)25-15-18(14-19(23)24-7)22-13-11-12-17(22)16-26-27(8,9)20(2,3)4/h10,14,17H,1,11-13,15-16H2,2-9H3/b18-14-/t17-/m0/s1
InChIKeyNEWBIPYGVUCUBC-SKQHNDAPSA-N
MW397.63 g/mol
LogP4.51
Rot. Bonds9

About methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate

methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate (PubChem CID 177449009) has the molecular formula C21H39NO4Si and a molecular weight of 397.63 g/mol. Its IUPAC name is methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate
PubChem CID177449009
Molecular FormulaC21H39NO4Si
Molecular Weight397.63 g/mol
Exact Mass397.26
IUPAC Namemethyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate
SMILESC=CC(C)(C)OC/C(=C/C(=O)OC)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39NO4Si/c1-10-21(5,6)25-15-18(14-19(23)24-7)22-13-11-12-17(22)16-26-27(8,9)20(2,3)4/h10,14,17H,1,11-13,15-16H2,2-9H3/b18-14-/t17-/m0/s1
InChIKeyNEWBIPYGVUCUBC-SKQHNDAPSA-N
XLogP4.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.63
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpenta-2,4-dienoxy]-dimethylsilane
CID 10969423
[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 153431464
tert-butyl N-[5-[5-[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174990103
2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate
CID 58757599
tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolidine-1-carboxylate
CID 162403149
(1-benzylpyrrolidin-2-yl)methoxy-tert-butyl-dimethylsilane
CID 44631754
methyl 3-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]phenyl]prop-2-enoate
CID 76569225
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol
CID 140851328
methyl 3-pyrrolidin-1-yl-4-trimethylsilylbut-2-enoate
CID 71412601
methyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylpiperidine-1-carboxylate
CID 66732037
methyl 2-[(2R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
CID 15347120

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate?
The IUPAC name of methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate (CID 177449009) is methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate?
The canonical SMILES for methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate is C=CC(C)(C)OC/C(=C/C(=O)OC)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate?
The InChIKey is NEWBIPYGVUCUBC-SKQHNDAPSA-N. The full InChI is InChI=1S/C21H39NO4Si/c1-10-21(5,6)25-15-18(14-19(23)24-7)22-13-11-12-17(22)16-26-27(8,9)20(2,3)4/h10,14,17H,1,11-13,15-16H2,2-9H3/b18-14-/t17-/m0/s1.
What are the key properties of methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate?
methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate has a molecular weight of 397.63 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-4-(2-methylbut-3-en-2-yloxy)but-2-enoate is sourced from PubChem (CID 177449009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).