(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol

C24H40F2N2O3 — CID 68563808

IUPAC(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol
SMILESCC(C)CCc1cccc(C[C@H](N)[C@H](O)[C@H]2CO[C@@H](OCC(C)(CF)CF)[C@H](C)N2)c1
InChIInChI=1S/C24H40F2N2O3/c1-16(2)8-9-18-6-5-7-19(10-18)11-20(27)22(29)21-12-30-23(17(3)28-21)31-15-24(4,13-25)14-26/h5-7,10,16-17,20-23,28-29H,8-9,11-15,27H2,1-4H3/t17-,20-,21+,22-,23-/m0/s1
InChIKeyGSXCLWAYUMFCDU-CZIXKKEKSA-N
MW442.59 g/mol
LogP3.17
Rot. Bonds12

About (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol

(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol (PubChem CID 68563808) has the molecular formula C24H40F2N2O3 and a molecular weight of 442.59 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol
PubChem CID68563808
Molecular FormulaC24H40F2N2O3
Molecular Weight442.59 g/mol
Exact Mass442.30
IUPAC Name(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol
SMILESCC(C)CCc1cccc(C[C@H](N)[C@H](O)[C@H]2CO[C@@H](OCC(C)(CF)CF)[C@H](C)N2)c1
InChIInChI=1S/C24H40F2N2O3/c1-16(2)8-9-18-6-5-7-19(10-18)11-20(27)22(29)21-12-30-23(17(3)28-21)31-15-24(4,13-25)14-26/h5-7,10,16-17,20-23,28-29H,8-9,11-15,27H2,1-4H3/t17-,20-,21+,22-,23-/m0/s1
InChIKeyGSXCLWAYUMFCDU-CZIXKKEKSA-N
XLogP3.17
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol (CID 68563808) is (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol is CC(C)CCc1cccc(C[C@H](N)[C@H](O)[C@H]2CO[C@@H](OCC(C)(CF)CF)[C@H](C)N2)c1.
What is the InChIKey of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol?
The InChIKey is GSXCLWAYUMFCDU-CZIXKKEKSA-N. The full InChI is InChI=1S/C24H40F2N2O3/c1-16(2)8-9-18-6-5-7-19(10-18)11-20(27)22(29)21-12-30-23(17(3)28-21)31-15-24(4,13-25)14-26/h5-7,10,16-17,20-23,28-29H,8-9,11-15,27H2,1-4H3/t17-,20-,21+,22-,23-/m0/s1.
What are the key properties of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol?
(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol has a molecular weight of 442.59 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-(3-methylbutyl)phenyl]propan-1-ol is sourced from PubChem (CID 68563808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).