benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C19H25F2NO4 — CID 126560672

IUPACbenzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)OCc2ccccc2)CCC(F)(F)CC1
InChIInChI=1S/C19H25F2NO4/c1-17(2,3)26-16(24)22-18(9-11-19(20,21)12-10-18)15(23)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,24)
InChIKeyPAVUMLYVOWHMRE-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.20
Rot. Bonds4

About benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 126560672) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID126560672
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Namebenzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)OCc2ccccc2)CCC(F)(F)CC1
InChIInChI=1S/C19H25F2NO4/c1-17(2,3)26-16(24)22-18(9-11-19(20,21)12-10-18)15(23)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,24)
InChIKeyPAVUMLYVOWHMRE-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 126560672) is benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)OCc2ccccc2)CCC(F)(F)CC1.
What is the InChIKey of benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is PAVUMLYVOWHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-17(2,3)26-16(24)22-18(9-11-19(20,21)12-10-18)15(23)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,24).
What are the key properties of benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 369.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 126560672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).