(2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine

C27H40FNOSi — CID 56975180

IUPAC(2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine
SMILESCCCC(C)(C)[Si](C)(C)OC[C@@H](C=C(F)[C@H](N)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H40FNOSi/c1-6-17-27(2,3)31(4,5)30-21-24(18-22-13-9-7-10-14-22)19-25(28)26(29)20-23-15-11-8-12-16-23/h7-16,19,24,26H,6,17-18,20-21,29H2,1-5H3/t24-,26-/m1/s1
InChIKeyCYDRQWPKXPUSBS-AOYPEHQESA-N
MW441.71 g/mol
LogP7.07
Rot. Bonds12

About (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine

(2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine (PubChem CID 56975180) has the molecular formula C27H40FNOSi and a molecular weight of 441.71 g/mol. Its IUPAC name is (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine.

Molecular Properties

Compound Name(2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine
PubChem CID56975180
Molecular FormulaC27H40FNOSi
Molecular Weight441.71 g/mol
Exact Mass441.29
IUPAC Name(2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine
SMILESCCCC(C)(C)[Si](C)(C)OC[C@@H](C=C(F)[C@H](N)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H40FNOSi/c1-6-17-27(2,3)31(4,5)30-21-24(18-22-13-9-7-10-14-22)19-25(28)26(29)20-23-15-11-8-12-16-23/h7-16,19,24,26H,6,17-18,20-21,29H2,1-5H3/t24-,26-/m1/s1
InChIKeyCYDRQWPKXPUSBS-AOYPEHQESA-N
XLogP7.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(r)-2-[(t-Butyldimethylsilyl) oxy]-1-phenyl-ethan-1-amine
CID 11791653
[(2S)-2-amino-2-phenylethoxy](tert-butyl)dimethylsilane
CID 14335550
2-[Tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-1-amine
CID 11666148
3-[Tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-1-amine
CID 11694624
4-[Tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butan-1-amine
CID 18354478
(Z)-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine
CID 21651786
(1E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentylidene]-1-fluoro-3-phenylpropan-2-amine
CID 21651821
4-[Tert-butyl(dimethyl)silyl]oxy-2-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 21697397
6-[Dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine
CID 53724912
(3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine
CID 57182846
3-[Tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propan-1-amine
CID 58102091

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine?
The IUPAC name of (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine (CID 56975180) is (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine.
What is the SMILES notation for (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine?
The canonical SMILES for (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine is CCCC(C)(C)[Si](C)(C)OC[C@@H](C=C(F)[C@H](N)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine?
The InChIKey is CYDRQWPKXPUSBS-AOYPEHQESA-N. The full InChI is InChI=1S/C27H40FNOSi/c1-6-17-27(2,3)31(4,5)30-21-24(18-22-13-9-7-10-14-22)19-25(28)26(29)20-23-15-11-8-12-16-23/h7-16,19,24,26H,6,17-18,20-21,29H2,1-5H3/t24-,26-/m1/s1.
What are the key properties of (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine?
(2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine has a molecular weight of 441.71 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-amine is sourced from PubChem (CID 56975180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).