(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile

C18H34INO2Si2 — CID 10961835

IUPAC(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)[C@](C#N)(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34INO2Si2/c1-16(2,3)23(7,8)21-14-11-15(19)18(12-14,13-20)22-24(9,10)17(4,5)6/h11,14H,12H2,1-10H3/t14-,18+/m1/s1
InChIKeyBTSQSGILEOYEKU-KDOFPFPSSA-N
MW479.55 g/mol
LogP6.38
Rot. Bonds4

About (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile

(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile (PubChem CID 10961835) has the molecular formula C18H34INO2Si2 and a molecular weight of 479.55 g/mol. Its IUPAC name is (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile
PubChem CID10961835
Molecular FormulaC18H34INO2Si2
Molecular Weight479.55 g/mol
Exact Mass479.12
IUPAC Name(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)[C@](C#N)(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34INO2Si2/c1-16(2,3)23(7,8)21-14-11-15(19)18(12-14,13-20)22-24(9,10)17(4,5)6/h11,14H,12H2,1-10H3/t14-,18+/m1/s1
InChIKeyBTSQSGILEOYEKU-KDOFPFPSSA-N
XLogP6.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,4-dihydropyran-6-carbaldehyde
CID 10588142
tert-butyl-(3-iodo-4-trimethylsilyloxycyclohex-2-en-1-yl)oxy-dimethylsilane
CID 11026310
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclopent-2-en-1-yl]methanol
CID 11164051
4-[tert-butyl(dimethyl)silyl]oxycyclobutene-1-carbonitrile
CID 102012979
cis-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylcyclopropane-1-carbonitrile
CID 11781176
1-bicyclo[1.1.1]pentanyloxy-tert-butyl-dimethylsilane
CID 174174043
(3-bromocyclopent-2-en-1-yl)oxy-tert-butyl-dimethylsilane
CID 72711441
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile
CID 11277160
(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile
CID 71613479
tert-butyl-[(1S,2S)-1-ethyl-2-methylcyclopropyl]oxy-dimethylsilane
CID 101080937
(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclopent-2-en-1-ol
CID 11746757
[1-(5-bromopyrimidin-2-yl)-3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]oxy-tert-butyl-dimethylsilane
CID 140746347

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile?
The IUPAC name of (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile (CID 10961835) is (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile.
What is the SMILES notation for (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile?
The canonical SMILES for (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)[C@](C#N)(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile?
The InChIKey is BTSQSGILEOYEKU-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H34INO2Si2/c1-16(2,3)23(7,8)21-14-11-15(19)18(12-14,13-20)22-24(9,10)17(4,5)6/h11,14H,12H2,1-10H3/t14-,18+/m1/s1.
What are the key properties of (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile?
(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile has a molecular weight of 479.55 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile is sourced from PubChem (CID 10961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).