4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

C13H21F2NO4 — CID 138006920

IUPAC4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)O)CCC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9-5-4-8(10(17)18)6-7-13(9,14)15/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyOWWIJIWLMHEECC-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.79
Rot. Bonds2

About 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (PubChem CID 138006920) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
PubChem CID138006920
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)O)CCC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9-5-4-8(10(17)18)6-7-13(9,14)15/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyOWWIJIWLMHEECC-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (CID 138006920) is 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(C(=O)O)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The InChIKey is OWWIJIWLMHEECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9-5-4-8(10(17)18)6-7-13(9,14)15/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 138006920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).