(1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine

C34H63NO3Si — CID 11467140

IUPAC(1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)NCc1ccccc1
InChIInChI=1S/C34H63NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-31-32(38-34(5,6)37-31)30(28-36-39(7,8)33(2,3)4)35-27-29-24-21-20-22-25-29/h20-22,24-25,30-32,35H,9-19,23,26-28H2,1-8H3/t30-,31+,32-/m0/s1
InChIKeyRPVPICXLIDFOHW-QAXCHELISA-N
MW561.97 g/mol
LogP9.78
Rot. Bonds20

About (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine

(1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine (PubChem CID 11467140) has the molecular formula C34H63NO3Si and a molecular weight of 561.97 g/mol. Its IUPAC name is (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine
PubChem CID11467140
Molecular FormulaC34H63NO3Si
Molecular Weight561.97 g/mol
Exact Mass561.46
IUPAC Name(1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)NCc1ccccc1
InChIInChI=1S/C34H63NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-31-32(38-34(5,6)37-31)30(28-36-39(7,8)33(2,3)4)35-27-29-24-21-20-22-25-29/h20-22,24-25,30-32,35H,9-19,23,26-28H2,1-8H3/t30-,31+,32-/m0/s1
InChIKeyRPVPICXLIDFOHW-QAXCHELISA-N
XLogP9.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.97
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-N-[2-(2-fluorophenyl)ethyl]oxolan-3-amine
CID 68292863
(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine
CID 11374335
(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
(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(2S,3S)-3-(benzylamino)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propane-1,2-diol
CID 44156679
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 56651053

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine (CID 11467140) is (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)NCc1ccccc1.
What is the InChIKey of (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is RPVPICXLIDFOHW-QAXCHELISA-N. The full InChI is InChI=1S/C34H63NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-31-32(38-34(5,6)37-31)30(28-36-39(7,8)33(2,3)4)35-27-29-24-21-20-22-25-29/h20-22,24-25,30-32,35H,9-19,23,26-28H2,1-8H3/t30-,31+,32-/m0/s1.
What are the key properties of (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine?
(1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 561.97 g/mol, XLogP of 9.78, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 11467140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).