4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

C12H19FN2O3 — CID 141053623

IUPAC4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N(F)C(=O)N2CCCC2)CC1
InChIInChI=1S/C12H19FN2O3/c13-15(12(18)14-7-1-2-8-14)10-5-3-9(4-6-10)11(16)17/h9-10H,1-8H2,(H,16,17)
InChIKeyPLGVRBBTJZCQNO-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.03
Rot. Bonds2

About 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 141053623) has the molecular formula C12H19FN2O3 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID141053623
Molecular FormulaC12H19FN2O3
Molecular Weight258.29 g/mol
Exact Mass258.14
IUPAC Name4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N(F)C(=O)N2CCCC2)CC1
InChIInChI=1S/C12H19FN2O3/c13-15(12(18)14-7-1-2-8-14)10-5-3-9(4-6-10)11(16)17/h9-10H,1-8H2,(H,16,17)
InChIKeyPLGVRBBTJZCQNO-UHFFFAOYSA-N
XLogP2.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 141053623) is 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N(F)C(=O)N2CCCC2)CC1.
What is the InChIKey of 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PLGVRBBTJZCQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3/c13-15(12(18)14-7-1-2-8-14)10-5-3-9(4-6-10)11(16)17/h9-10H,1-8H2,(H,16,17).
What are the key properties of 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141053623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).