3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C12H19F2NO4 — CID 170896751

IUPAC3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCCC(F)(F)C1
InChIInChI=1S/C12H19F2NO4/c1-10(2,3)19-9(18)15-11(8(16)17)5-4-6-12(13,14)7-11/h4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQDXWVXJEWFSNOP-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.54
Rot. Bonds2

About 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 170896751) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID170896751
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCCC(F)(F)C1
InChIInChI=1S/C12H19F2NO4/c1-10(2,3)19-9(18)15-11(8(16)17)5-4-6-12(13,14)7-11/h4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQDXWVXJEWFSNOP-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 170896751) is 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QDXWVXJEWFSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-10(2,3)19-9(18)15-11(8(16)17)5-4-6-12(13,14)7-11/h4-7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170896751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).