1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

C12H21FN2O3 — CID 114267069

IUPAC1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCCF)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H21FN2O3/c13-7-8-14-11(18)15-9-12(10(16)17)5-3-1-2-4-6-12/h1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyKGBRJJYWNYLRMQ-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.68
Rot. Bonds5

About 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 114267069) has the molecular formula C12H21FN2O3 and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID114267069
Molecular FormulaC12H21FN2O3
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCCF)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H21FN2O3/c13-7-8-14-11(18)15-9-12(10(16)17)5-3-1-2-4-6-12/h1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyKGBRJJYWNYLRMQ-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (CID 114267069) is 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is O=C(NCCF)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is KGBRJJYWNYLRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3/c13-7-8-14-11(18)15-9-12(10(16)17)5-3-1-2-4-6-12/h1-9H2,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114267069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).