2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid

C12H21FN2O3 — CID 114267091

IUPAC2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCCCF)NC1CCCCCC1C(=O)O
InChIInChI=1S/C12H21FN2O3/c13-7-4-8-14-12(18)15-10-6-3-1-2-5-9(10)11(16)17/h9-10H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyKRANZJYMHFCGSN-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.68
Rot. Bonds5

About 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid

2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid (PubChem CID 114267091) has the molecular formula C12H21FN2O3 and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
PubChem CID114267091
Molecular FormulaC12H21FN2O3
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCCCF)NC1CCCCCC1C(=O)O
InChIInChI=1S/C12H21FN2O3/c13-7-4-8-14-12(18)15-10-6-3-1-2-5-9(10)11(16)17/h9-10H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyKRANZJYMHFCGSN-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

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 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid (CID 114267091) is 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid is O=C(NCCCF)NC1CCCCCC1C(=O)O.
What is the InChIKey of 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is KRANZJYMHFCGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3/c13-7-4-8-14-12(18)15-10-6-3-1-2-5-9(10)11(16)17/h9-10H,1-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
2-(3-fluoropropylcarbamoylamino)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 2-(3-fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114267091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).