2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid

C17H18F3NO3 — CID 167785365

IUPAC2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1cc(F)ccc1CC(=O)NC1(C(=O)O)CC2(CC(F)(F)C2)C1
InChIInChI=1S/C17H18F3NO3/c1-10-4-12(18)3-2-11(10)5-13(22)21-16(14(23)24)6-15(7-16)8-17(19,20)9-15/h2-4H,5-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyVPRXBEJCBAJRBI-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.83
Rot. Bonds4

About 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid

2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 167785365) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID167785365
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1cc(F)ccc1CC(=O)NC1(C(=O)O)CC2(CC(F)(F)C2)C1
InChIInChI=1S/C17H18F3NO3/c1-10-4-12(18)3-2-11(10)5-13(22)21-16(14(23)24)6-15(7-16)8-17(19,20)9-15/h2-4H,5-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyVPRXBEJCBAJRBI-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 167785365) is 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1cc(F)ccc1CC(=O)NC1(C(=O)O)CC2(CC(F)(F)C2)C1.
What is the InChIKey of 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is VPRXBEJCBAJRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-10-4-12(18)3-2-11(10)5-13(22)21-16(14(23)24)6-15(7-16)8-17(19,20)9-15/h2-4H,5-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[[2-(4-fluoro-2-methylphenyl)acetyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 167785365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).