1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid

C12H19F3N2O4 — CID 61491412

IUPAC1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCCCOCC(F)(F)F)NC1(C(=O)O)CCCC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)8-21-7-3-6-16-10(20)17-11(9(18)19)4-1-2-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyGCTFRDOSMBSJKF-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.65
Rot. Bonds7

About 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid

1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 61491412) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID61491412
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCCCOCC(F)(F)F)NC1(C(=O)O)CCCC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)8-21-7-3-6-16-10(20)17-11(9(18)19)4-1-2-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyGCTFRDOSMBSJKF-UHFFFAOYSA-N
XLogP1.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid (CID 61491412) is 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid is O=C(NCCCOCC(F)(F)F)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is GCTFRDOSMBSJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c13-12(14,15)8-21-7-3-6-16-10(20)17-11(9(18)19)4-1-2-5-11/h1-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 61491412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).