2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H21F2NO4 — CID 21016271

IUPAC2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9(10(17)18)8-4-6-13(14,15)7-5-8/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyJALIUBZVGPQDJB-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.79
Rot. Bonds3

About 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 21016271) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID21016271
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9(10(17)18)8-4-6-13(14,15)7-5-8/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyJALIUBZVGPQDJB-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 21016271) is 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is JALIUBZVGPQDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9(10(17)18)8-4-6-13(14,15)7-5-8/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 293.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 21016271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).