tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate

C22H32F2N2O6 — CID 68558817

IUPACtert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate
SMILESCCOC1CN(C(=O)OC(C)(C)C)C([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1
InChIInChI=1S/C22H32F2N2O6/c1-6-30-19-11-26(21(29)32-22(3,4)5)18(12-31-19)20(28)17(25-13(2)27)9-14-7-15(23)10-16(24)8-14/h7-8,10,17-20,28H,6,9,11-12H2,1-5H3,(H,25,27)/t17-,18?,19?,20-/m0/s1
InChIKeyFVFUAZVXAKXPOL-FVELJTHGSA-N
MW458.50 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate

tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate (PubChem CID 68558817) has the molecular formula C22H32F2N2O6 and a molecular weight of 458.50 g/mol. Its IUPAC name is tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate
PubChem CID68558817
Molecular FormulaC22H32F2N2O6
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Nametert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate
SMILESCCOC1CN(C(=O)OC(C)(C)C)C([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1
InChIInChI=1S/C22H32F2N2O6/c1-6-30-19-11-26(21(29)32-22(3,4)5)18(12-31-19)20(28)17(25-13(2)27)9-14-7-15(23)10-16(24)8-14/h7-8,10,17-20,28H,6,9,11-12H2,1-5H3,(H,25,27)/t17-,18?,19?,20-/m0/s1
InChIKeyFVFUAZVXAKXPOL-FVELJTHGSA-N
XLogP2.37
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate
CID 154065980
tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate
CID 58972249
tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate
CID 68560959
tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate
CID 70336406
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride
CID 157151676
tert-butyl (2R,4R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67316447
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
CID 11749437
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 123923470
tert-butyl (2R,4R)-2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 67316359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate?
The IUPAC name of tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate (CID 68558817) is tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate is CCOC1CN(C(=O)OC(C)(C)C)C([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)CO1.
What is the InChIKey of tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate?
The InChIKey is FVFUAZVXAKXPOL-FVELJTHGSA-N. The full InChI is InChI=1S/C22H32F2N2O6/c1-6-30-19-11-26(21(29)32-22(3,4)5)18(12-31-19)20(28)17(25-13(2)27)9-14-7-15(23)10-16(24)8-14/h7-8,10,17-20,28H,6,9,11-12H2,1-5H3,(H,25,27)/t17-,18?,19?,20-/m0/s1.
What are the key properties of tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate?
tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate is sourced from PubChem (CID 68558817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).