1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid

C12H19F3N2O3 — CID 82764005

IUPAC1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19)5-2-4-8(11)17-10(20)16-7-3-6-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVNBMKJVHIVJDFJ-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds5

About 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid

1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 82764005) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID82764005
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19)5-2-4-8(11)17-10(20)16-7-3-6-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVNBMKJVHIVJDFJ-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 82764005) is 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)NCCCC(F)(F)F.
What is the InChIKey of 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is VNBMKJVHIVJDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(9(18)19)5-2-4-8(11)17-10(20)16-7-3-6-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82764005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).