(2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine

C17H30F3NOSSi — CID 68962757

IUPAC(2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine
SMILESCSC[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@@H](C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H30F3NOSSi/c1-16(2,3)24(5,6)22-11-14(12-23-4)21-15(17(18,19)20)10-9-13-7-8-13/h13-15,21H,7-8,11-12H2,1-6H3/t14-,15+/m1/s1
InChIKeyQWJWQIHNZJLRTA-CABCVRRESA-N
MW381.58 g/mol
LogP4.67
Rot. Bonds7

About (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine

(2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine (PubChem CID 68962757) has the molecular formula C17H30F3NOSSi and a molecular weight of 381.58 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine
PubChem CID68962757
Molecular FormulaC17H30F3NOSSi
Molecular Weight381.58 g/mol
Exact Mass381.18
IUPAC Name(2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine
SMILESCSC[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@@H](C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H30F3NOSSi/c1-16(2,3)24(5,6)22-11-14(12-23-4)21-15(17(18,19)20)10-9-13-7-8-13/h13-15,21H,7-8,11-12H2,1-6H3/t14-,15+/m1/s1
InChIKeyQWJWQIHNZJLRTA-CABCVRRESA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine?
The IUPAC name of (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine (CID 68962757) is (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine.
What is the SMILES notation for (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine?
The canonical SMILES for (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine is CSC[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@@H](C#CC1CC1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine?
The InChIKey is QWJWQIHNZJLRTA-CABCVRRESA-N. The full InChI is InChI=1S/C17H30F3NOSSi/c1-16(2,3)24(5,6)22-11-14(12-23-4)21-15(17(18,19)20)10-9-13-7-8-13/h13-15,21H,7-8,11-12H2,1-6H3/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine?
(2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine has a molecular weight of 381.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfanylpropan-2-yl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-amine is sourced from PubChem (CID 68962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).