1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid

C12H18F3NO3 — CID 113463154

IUPAC1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C12H18F3NO3/c1-8(6-12(13,14)15)16-9(17)7-11(10(18)19)4-2-3-5-11/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyJTQBZCPWUUDHBL-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid

1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid (PubChem CID 113463154) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid
PubChem CID113463154
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C12H18F3NO3/c1-8(6-12(13,14)15)16-9(17)7-11(10(18)19)4-2-3-5-11/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyJTQBZCPWUUDHBL-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.48
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-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid (CID 113463154) is 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid is CC(CC(F)(F)F)NC(=O)CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is JTQBZCPWUUDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-8(6-12(13,14)15)16-9(17)7-11(10(18)19)4-2-3-5-11/h8H,2-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid?
1-[2-oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.48, 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-(4,4,4-trifluorobutan-2-ylamino)ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 113463154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).