(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine

C19H36NO5PSi — CID 10993448

IUPAC(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine
SMILESCCOP(=O)(OCC)[C@@H](N)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C19H36NO5PSi/c1-9-23-26(21,24-10-2)18(20)17(25-27(7,8)19(3,4)5)15-11-13-16(22-6)14-12-15/h11-14,17-18H,9-10,20H2,1-8H3/t17-,18+/m0/s1
InChIKeyMVVACYSDNLAJCX-ZWKOTPCHSA-N
MW417.56 g/mol
LogP5.31
Rot. Bonds10

About (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine

(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine (PubChem CID 10993448) has the molecular formula C19H36NO5PSi and a molecular weight of 417.56 g/mol. Its IUPAC name is (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine
PubChem CID10993448
Molecular FormulaC19H36NO5PSi
Molecular Weight417.56 g/mol
Exact Mass417.21
IUPAC Name(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine
SMILESCCOP(=O)(OCC)[C@@H](N)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C19H36NO5PSi/c1-9-23-26(21,24-10-2)18(20)17(25-27(7,8)19(3,4)5)15-11-13-16(22-6)14-12-15/h11-14,17-18H,9-10,20H2,1-8H3/t17-,18+/m0/s1
InChIKeyMVVACYSDNLAJCX-ZWKOTPCHSA-N
XLogP5.31
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(4-diethoxyphosphorylphenyl)-(4-methoxyphenyl)methanamine
CID 89463039
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 101444869
1-[diethoxyphosphoryl(nitroso)methyl]-4-methoxybenzene
CID 90848416
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
(1R)-2-diethoxyphosphoryl-2,2-difluoro-1-(4-methoxyphenyl)ethanamine
CID 177387905
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pentan-1-ol
CID 11631217
4-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]morpholine
CID 101471387
(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171191830

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine (CID 10993448) is (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine is CCOP(=O)(OCC)[C@@H](N)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine?
The InChIKey is MVVACYSDNLAJCX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H36NO5PSi/c1-9-23-26(21,24-10-2)18(20)17(25-27(7,8)19(3,4)5)15-11-13-16(22-6)14-12-15/h11-14,17-18H,9-10,20H2,1-8H3/t17-,18+/m0/s1.
What are the key properties of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine?
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine has a molecular weight of 417.56 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 10993448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).