(2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol

C19H27F3N2O3S — CID 126559356

IUPAC(2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol
SMILESOC[C@@H](COCN1CCC2(CC1)C[C@H](NSc1ccccc1)CO2)C(F)(F)F
InChIInChI=1S/C19H27F3N2O3S/c20-19(21,22)15(11-25)12-26-14-24-8-6-18(7-9-24)10-16(13-27-18)23-28-17-4-2-1-3-5-17/h1-5,15-16,23,25H,6-14H2/t15-,16-/m0/s1
InChIKeyASALRZBIPUEONZ-HOTGVXAUSA-N
MW420.50 g/mol
LogP3.05
Rot. Bonds8

About (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol

(2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol (PubChem CID 126559356) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol
PubChem CID126559356
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name(2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol
SMILESOC[C@@H](COCN1CCC2(CC1)C[C@H](NSc1ccccc1)CO2)C(F)(F)F
InChIInChI=1S/C19H27F3N2O3S/c20-19(21,22)15(11-25)12-26-14-24-8-6-18(7-9-24)10-16(13-27-18)23-28-17-4-2-1-3-5-17/h1-5,15-16,23,25H,6-14H2/t15-,16-/m0/s1
InChIKeyASALRZBIPUEONZ-HOTGVXAUSA-N
XLogP3.05
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol?
The IUPAC name of (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol (CID 126559356) is (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol is OC[C@@H](COCN1CCC2(CC1)C[C@H](NSc1ccccc1)CO2)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol?
The InChIKey is ASALRZBIPUEONZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c20-19(21,22)15(11-25)12-26-14-24-8-6-18(7-9-24)10-16(13-27-18)23-28-17-4-2-1-3-5-17/h1-5,15-16,23,25H,6-14H2/t15-,16-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol?
(2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol has a molecular weight of 420.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol is sourced from PubChem (CID 126559356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).