(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one

C21H37NO3Si — CID 11991280

IUPAC(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESC/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C21H37NO3Si/c1-14(13-15(2)25-26(9,10)19(3,4)5)17(23)22-16-11-12-21(8,18(22)24)20(16,6)7/h13,15-16H,11-12H2,1-10H3/b14-13+/t15-,16-,21-/m0/s1
InChIKeyPNFYCDVDZYWPEE-DYQAYLMESA-N
MW379.62 g/mol
LogP4.91
Rot. Bonds4

About (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 11991280) has the molecular formula C21H37NO3Si and a molecular weight of 379.62 g/mol. Its IUPAC name is (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID11991280
Molecular FormulaC21H37NO3Si
Molecular Weight379.62 g/mol
Exact Mass379.25
IUPAC Name(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESC/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C21H37NO3Si/c1-14(13-15(2)25-26(9,10)19(3,4)5)17(23)22-16-11-12-21(8,18(22)24)20(16,6)7/h13,15-16H,11-12H2,1-10H3/b14-13+/t15-,16-,21-/m0/s1
InChIKeyPNFYCDVDZYWPEE-DYQAYLMESA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
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tert-butyl-dimethyl-[(E,2S)-4-nitropent-3-en-2-yl]oxysilane
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[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
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CID 13488756
(4R)-4-acetyl-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
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CID 101045025
tert-butyl-(1-cyclopropylethoxy)-dimethylsilane
CID 22391705
O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one (CID 11991280) is (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one is C/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is PNFYCDVDZYWPEE-DYQAYLMESA-N. The full InChI is InChI=1S/C21H37NO3Si/c1-14(13-15(2)25-26(9,10)19(3,4)5)17(23)22-16-11-12-21(8,18(22)24)20(16,6)7/h13,15-16H,11-12H2,1-10H3/b14-13+/t15-,16-,21-/m0/s1.
What are the key properties of (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 379.62 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 11991280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).