4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

C12H19FN2O3 — CID 141053657

IUPAC4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCCC2F)CC1
InChIInChI=1S/C12H19FN2O3/c13-10-2-1-7-15(10)12(18)14-9-5-3-8(4-6-9)11(16)17/h8-10H,1-7H2,(H,14,18)(H,16,17)
InChIKeySYXAKNDLOSBYFI-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.73
Rot. Bonds2

About 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 141053657) has the molecular formula C12H19FN2O3 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID141053657
Molecular FormulaC12H19FN2O3
Molecular Weight258.29 g/mol
Exact Mass258.14
IUPAC Name4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCCC2F)CC1
InChIInChI=1S/C12H19FN2O3/c13-10-2-1-7-15(10)12(18)14-9-5-3-8(4-6-9)11(16)17/h8-10H,1-7H2,(H,14,18)(H,16,17)
InChIKeySYXAKNDLOSBYFI-UHFFFAOYSA-N
XLogP1.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 141053657) is 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCCC2F)CC1.
What is the InChIKey of 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SYXAKNDLOSBYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3/c13-10-2-1-7-15(10)12(18)14-9-5-3-8(4-6-9)11(16)17/h8-10H,1-7H2,(H,14,18)(H,16,17).
What are the key properties of 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141053657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).