(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine

C23H37NO3Si — CID 102079093

IUPAC(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine
SMILESC[C@H](N[C@H](C#CCO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-18(19-13-10-9-11-14-19)24-20(21-17-25-23(5,6)27-21)15-12-16-26-28(7,8)22(2,3)4/h9-11,13-14,18,20-21,24H,16-17H2,1-8H3/t18-,20+,21+/m0/s1
InChIKeyDCMNCVCDPZRTLH-CEWLAPEOSA-N
MW403.64 g/mol
LogP4.88
Rot. Bonds6

About (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine

(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine (PubChem CID 102079093) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine.

Molecular Properties

Compound Name(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine
PubChem CID102079093
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Name(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine
SMILESC[C@H](N[C@H](C#CCO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-18(19-13-10-9-11-14-19)24-20(21-17-25-23(5,6)27-21)15-12-16-26-28(7,8)22(2,3)4/h9-11,13-14,18,20-21,24H,16-17H2,1-8H3/t18-,20+,21+/m0/s1
InChIKeyDCMNCVCDPZRTLH-CEWLAPEOSA-N
XLogP4.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-(1-phenylethyl)ethanamine
CID 72529243
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 66953641
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1R)-1-phenylethyl]pentan-1-amine
CID 15426191
(1S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-yn-1-ol
CID 11155554
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-phenylhexa-2,4-diyn-1-ol
CID 135020528
tert-butyl-[(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylmethoxypentan-3-yl]oxy-dimethylsilane
CID 11080355
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11601513
(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol
CID 135013606
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
CID 11343164
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine?
The IUPAC name of (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine (CID 102079093) is (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine.
What is the SMILES notation for (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine?
The canonical SMILES for (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine is C[C@H](N[C@H](C#CCO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)c1ccccc1.
What is the InChIKey of (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine?
The InChIKey is DCMNCVCDPZRTLH-CEWLAPEOSA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-18(19-13-10-9-11-14-19)24-20(21-17-25-23(5,6)27-21)15-12-16-26-28(7,8)22(2,3)4/h9-11,13-14,18,20-21,24H,16-17H2,1-8H3/t18-,20+,21+/m0/s1.
What are the key properties of (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine?
(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine has a molecular weight of 403.64 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-2-yn-1-amine is sourced from PubChem (CID 102079093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).