tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C29H42F2N2O8S — CID 158415093

IUPACtert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)Cc1ccccc1F
InChIInChI=1S/C15H22FNO5S.C14H20FNO3/c1-15(2,3)22-14(18)17-12(10-21-23(4,19)20)9-11-7-5-6-8-13(11)16;1-14(2,3)19-13(18)16-11(9-17)8-10-6-4-5-7-12(10)15/h5-8,12H,9-10H2,1-4H3,(H,17,18);4-7,11,17H,8-9H2,1-3H3,(H,16,18)/t12-;11-/m11/s1
InChIKeyGZUGAFNJZIIQOF-DZAMXHHTSA-N
MW616.72 g/mol
LogP4.49
Rot. Bonds10

About tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 158415093) has the molecular formula C29H42F2N2O8S and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID158415093
Molecular FormulaC29H42F2N2O8S
Molecular Weight616.72 g/mol
Exact Mass616.26
IUPAC Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)Cc1ccccc1F
InChIInChI=1S/C15H22FNO5S.C14H20FNO3/c1-15(2,3)22-14(18)17-12(10-21-23(4,19)20)9-11-7-5-6-8-13(11)16;1-14(2,3)19-13(18)16-11(9-17)8-10-6-4-5-7-12(10)15/h5-8,12H,9-10H2,1-4H3,(H,17,18);4-7,11,17H,8-9H2,1-3H3,(H,16,18)/t12-;11-/m11/s1
InChIKeyGZUGAFNJZIIQOF-DZAMXHHTSA-N
XLogP4.49
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate with MolForge

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Related Compounds

tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
CID 72575955
tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate
CID 69489029
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
CID 140937790
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 158415093) is tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is GZUGAFNJZIIQOF-DZAMXHHTSA-N. The full InChI is InChI=1S/C15H22FNO5S.C14H20FNO3/c1-15(2,3)22-14(18)17-12(10-21-23(4,19)20)9-11-7-5-6-8-13(11)16;1-14(2,3)19-13(18)16-11(9-17)8-10-6-4-5-7-12(10)15/h5-8,12H,9-10H2,1-4H3,(H,17,18);4-7,11,17H,8-9H2,1-3H3,(H,16,18)/t12-;11-/m11/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 616.72 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 158415093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).