(E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine

C36H49NO3Si — CID 134841599

IUPAC(E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine
SMILESCCC1(CC)OC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C36H49NO3Si/c1-8-36(9-2)38-27-32(39-36)34(40-41(6,7)35(3,4)5)31(26-25-28-19-13-10-14-20-28)37-33(29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-26,31-34,37H,8-9,27H2,1-7H3/b26-25+/t31-,32+,34-/m0/s1
InChIKeyKVILQEZQXLSGGL-LWVCDLHSSA-N
MW571.88 g/mol
LogP8.77
Rot. Bonds12

About (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine

(E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine (PubChem CID 134841599) has the molecular formula C36H49NO3Si and a molecular weight of 571.88 g/mol. Its IUPAC name is (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine.

Molecular Properties

Compound Name(E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine
PubChem CID134841599
Molecular FormulaC36H49NO3Si
Molecular Weight571.88 g/mol
Exact Mass571.35
IUPAC Name(E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine
SMILESCCC1(CC)OC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C36H49NO3Si/c1-8-36(9-2)38-27-32(39-36)34(40-41(6,7)35(3,4)5)31(26-25-28-19-13-10-14-20-28)37-33(29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-26,31-34,37H,8-9,27H2,1-7H3/b26-25+/t31-,32+,34-/m0/s1
InChIKeyKVILQEZQXLSGGL-LWVCDLHSSA-N
XLogP8.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.88
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine with MolForge

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Related Compounds

(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 11497779
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
N-benzyl-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]hydroxylamine
CID 102350254
(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218321
(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218329
(E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218330
(E,2R,3S,4S)-4-(benzhydrylamino)-3-[tert-butyl(dimethyl)silyl]oxy-1-pentan-3-yloxy-6-phenylhex-5-en-2-ol
CID 134841598
(1R)-N-benzyl-1-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]prop-2-en-1-amine
CID 12168941
(1S)-N-benzyl-1-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]prop-2-en-1-amine
CID 21576468
(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 102276966
(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 9888930
(2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 57269667

Frequently Asked Questions

What is the IUPAC name of (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine?
The IUPAC name of (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine (CID 134841599) is (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine.
What is the SMILES notation for (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine?
The canonical SMILES for (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine is CCC1(CC)OC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine?
The InChIKey is KVILQEZQXLSGGL-LWVCDLHSSA-N. The full InChI is InChI=1S/C36H49NO3Si/c1-8-36(9-2)38-27-32(39-36)34(40-41(6,7)35(3,4)5)31(26-25-28-19-13-10-14-20-28)37-33(29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-26,31-34,37H,8-9,27H2,1-7H3/b26-25+/t31-,32+,34-/m0/s1.
What are the key properties of (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine?
(E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine has a molecular weight of 571.88 g/mol, XLogP of 8.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine is sourced from PubChem (CID 134841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).