ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate

C19H30N2O4Si — CID 10738453

IUPACethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C19H30N2O4Si/c1-7-23-18(22)17-14(12-20)10-11-21(17)16-9-8-15(25-16)13-24-26(5,6)19(2,3)4/h10-11,15-16H,7-9,13H2,1-6H3/t15-,16+/m0/s1
InChIKeyRVGYUORXGGDNIS-JKSUJKDBSA-N
MW378.55 g/mol
LogP4.24
Rot. Bonds6

About ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate

ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate (PubChem CID 10738453) has the molecular formula C19H30N2O4Si and a molecular weight of 378.55 g/mol. Its IUPAC name is ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate
PubChem CID10738453
Molecular FormulaC19H30N2O4Si
Molecular Weight378.55 g/mol
Exact Mass378.20
IUPAC Nameethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C19H30N2O4Si/c1-7-23-18(22)17-14(12-20)10-11-21(17)16-9-8-15(25-16)13-24-26(5,6)19(2,3)4/h10-11,15-16H,7-9,13H2,1-6H3/t15-,16+/m0/s1
InChIKeyRVGYUORXGGDNIS-JKSUJKDBSA-N
XLogP4.24
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2S,5S)-5-(4-chloroimidazo[4,5-c]pyridin-3-yl)oxolan-2-yl]methoxy]-dimethylsilane
CID 14680648
9-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-chloropurin-6-amine
CID 11101039
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 142604179
[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
CID 173079242
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl (2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2-(4-methoxyphenyl)-2,5-dihydrofuran-3-carboxylate
CID 102389723
ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate
CID 167438832
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
tert-butyl-[[(2S)-6-ethoxyoxan-2-yl]methoxy]-dimethylsilane
CID 139257646
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91568304
ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate
CID 59478126

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate (CID 10738453) is ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate is CCOC(=O)c1c(C#N)ccn1[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate?
The InChIKey is RVGYUORXGGDNIS-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H30N2O4Si/c1-7-23-18(22)17-14(12-20)10-11-21(17)16-9-8-15(25-16)13-24-26(5,6)19(2,3)4/h10-11,15-16H,7-9,13H2,1-6H3/t15-,16+/m0/s1.
What are the key properties of ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate?
ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate has a molecular weight of 378.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 10738453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).