[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C15H27F2NO5S — CID 87303273

IUPAC[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C15H27F2NO5S/c1-14(2,3)23-13(19)18-12(10-22-24(4,20)21)9-11-5-7-15(16,17)8-6-11/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m1/s1
InChIKeyXKKJYPHJWFYFCE-GFCCVEGCSA-N
MW371.45 g/mol
LogP3.07
Rot. Bonds6

About [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 87303273) has the molecular formula C15H27F2NO5S and a molecular weight of 371.45 g/mol. Its IUPAC name is [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID87303273
Molecular FormulaC15H27F2NO5S
Molecular Weight371.45 g/mol
Exact Mass371.16
IUPAC Name[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C15H27F2NO5S/c1-14(2,3)23-13(19)18-12(10-22-24(4,20)21)9-11-5-7-15(16,17)8-6-11/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m1/s1
InChIKeyXKKJYPHJWFYFCE-GFCCVEGCSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate with MolForge

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Related Compounds

2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid
CID 87302847
[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 86639447
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
CID 175397089
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 87303273) is [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)CC1CCC(F)(F)CC1.
What is the InChIKey of [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is XKKJYPHJWFYFCE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H27F2NO5S/c1-14(2,3)23-13(19)18-12(10-22-24(4,20)21)9-11-5-7-15(16,17)8-6-11/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m1/s1.
What are the key properties of [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 371.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 87303273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).