(1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine

C27H39NO3Si — CID 10049582

IUPAC(1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine
SMILESCOC1=CCO[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-27(2,3)32(5,6)31-21-24(26-25(29-4)17-18-30-26)28(19-22-13-9-7-10-14-22)20-23-15-11-8-12-16-23/h7-17,24,26H,18-21H2,1-6H3/t24-,26-/m0/s1
InChIKeyVXYPUCQNHOEWCA-AHWVRZQESA-N
MW453.70 g/mol
LogP6.01
Rot. Bonds10

About (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine

(1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine (PubChem CID 10049582) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine
PubChem CID10049582
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Name(1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine
SMILESCOC1=CCO[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-27(2,3)32(5,6)31-21-24(26-25(29-4)17-18-30-26)28(19-22-13-9-7-10-14-22)20-23-15-11-8-12-16-23/h7-17,24,26H,18-21H2,1-6H3/t24-,26-/m0/s1
InChIKeyVXYPUCQNHOEWCA-AHWVRZQESA-N
XLogP6.01
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 10434085
(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
CID 11111673
[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol
CID 44556523
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-amine
CID 66573043
2-[[2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 72752641
2-[[(3S)-2-benzyl-3-[(4S)-2-ethenyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 101907353
[(2S,3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol
CID 102165176
(E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine
CID 134863632
(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 134931899
2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 135026523
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 135062660
2-[[2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 135072302

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine (CID 10049582) is (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine is COC1=CCO[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine?
The InChIKey is VXYPUCQNHOEWCA-AHWVRZQESA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-27(2,3)32(5,6)31-21-24(26-25(29-4)17-18-30-26)28(19-22-13-9-7-10-14-22)20-23-15-11-8-12-16-23/h7-17,24,26H,18-21H2,1-6H3/t24-,26-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine?
(1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine has a molecular weight of 453.70 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine is sourced from PubChem (CID 10049582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).