1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid

C13H20F3NO3 — CID 63225951

IUPAC1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)7-8-17-10(18)9-12(11(19)20)5-3-1-2-4-6-12/h1-9H2,(H,17,18)(H,19,20)
InChIKeyCKMJKIVIZYNUKN-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.87
Rot. Bonds5

About 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid

1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid (PubChem CID 63225951) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid
PubChem CID63225951
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)7-8-17-10(18)9-12(11(19)20)5-3-1-2-4-6-12/h1-9H2,(H,17,18)(H,19,20)
InChIKeyCKMJKIVIZYNUKN-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid (CID 63225951) is 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCCC1)NCCC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid?
The InChIKey is CKMJKIVIZYNUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)7-8-17-10(18)9-12(11(19)20)5-3-1-2-4-6-12/h1-9H2,(H,17,18)(H,19,20).
What are the key properties of 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid?
1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63225951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).