1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C12H20FNO4 — CID 130067774

IUPAC1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(F)(C(=O)O)CC1
InChIInChI=1S/C12H20FNO4/c1-11(2,3)18-10(17)14-8-4-6-12(13,7-5-8)9(15)16/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyDZQALYALTWCYAS-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.25
Rot. Bonds2

About 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 130067774) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID130067774
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(F)(C(=O)O)CC1
InChIInChI=1S/C12H20FNO4/c1-11(2,3)18-10(17)14-8-4-6-12(13,7-5-8)9(15)16/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyDZQALYALTWCYAS-UHFFFAOYSA-N
XLogP2.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 130067774) is 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(F)(C(=O)O)CC1.
What is the InChIKey of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DZQALYALTWCYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-11(2,3)18-10(17)14-8-4-6-12(13,7-5-8)9(15)16/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 261.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130067774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).