[1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate

C22H35NO6S — CID 18335054

IUPAC[1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC1(C(COCc2ccccc2)OS(C)(=O)=O)CCCCC1
InChIInChI=1S/C22H35NO6S/c1-21(2,3)28-20(24)23-17-22(13-9-6-10-14-22)19(29-30(4,25)26)16-27-15-18-11-7-5-8-12-18/h5,7-8,11-12,19H,6,9-10,13-17H2,1-4H3,(H,23,24)
InChIKeyCPNITNHVRUDFAZ-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.02
Rot. Bonds9

About [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate

[1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate (PubChem CID 18335054) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol. Its IUPAC name is [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate
PubChem CID18335054
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Name[1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC1(C(COCc2ccccc2)OS(C)(=O)=O)CCCCC1
InChIInChI=1S/C22H35NO6S/c1-21(2,3)28-20(24)23-17-22(13-9-6-10-14-22)19(29-30(4,25)26)16-27-15-18-11-7-5-8-12-18/h5,7-8,11-12,19H,6,9-10,13-17H2,1-4H3,(H,23,24)
InChIKeyCPNITNHVRUDFAZ-UHFFFAOYSA-N
XLogP4.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate?
The IUPAC name of [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate (CID 18335054) is [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate.
What is the SMILES notation for [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate?
The canonical SMILES for [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate is CC(C)(C)OC(=O)NCC1(C(COCc2ccccc2)OS(C)(=O)=O)CCCCC1.
What is the InChIKey of [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate?
The InChIKey is CPNITNHVRUDFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S/c1-21(2,3)28-20(24)23-17-22(13-9-6-10-14-22)19(29-30(4,25)26)16-27-15-18-11-7-5-8-12-18/h5,7-8,11-12,19H,6,9-10,13-17H2,1-4H3,(H,23,24).
What are the key properties of [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate?
[1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate has a molecular weight of 441.59 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-phenylmethoxyethyl] methanesulfonate is sourced from PubChem (CID 18335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).