[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C15H28FNO5S — CID 86639447

IUPAC[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)CC1(F)CCCCC1
InChIInChI=1S/C15H28FNO5S/c1-14(2,3)22-13(18)17-12(11-21-23(4,19)20)10-15(16)8-6-5-7-9-15/h12H,5-11H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyCHIXVCWKZBDCCU-LBPRGKRZSA-N
MW353.46 g/mol
LogP2.92
Rot. Bonds6

About [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 86639447) has the molecular formula C15H28FNO5S and a molecular weight of 353.46 g/mol. Its IUPAC name is [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID86639447
Molecular FormulaC15H28FNO5S
Molecular Weight353.46 g/mol
Exact Mass353.17
IUPAC Name[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)CC1(F)CCCCC1
InChIInChI=1S/C15H28FNO5S/c1-14(2,3)22-13(18)17-12(11-21-23(4,19)20)10-15(16)8-6-5-7-9-15/h12H,5-11H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyCHIXVCWKZBDCCU-LBPRGKRZSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid
CID 87302847
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
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
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163651503
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
CID 175899168
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 86639447) is [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)CC1(F)CCCCC1.
What is the InChIKey of [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is CHIXVCWKZBDCCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28FNO5S/c1-14(2,3)22-13(18)17-12(11-21-23(4,19)20)10-15(16)8-6-5-7-9-15/h12H,5-11H2,1-4H3,(H,17,18)/t12-/m0/s1.
What are the key properties of [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 353.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 86639447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).