6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid

C17H27FN2O3 — CID 87610427

IUPAC6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid
SMILESNC(=O)N(CCCCC(F)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27FN2O3/c18-14(15(21)22)3-1-2-4-20(16(19)23)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,1-10H2,(H2,19,23)(H,21,22)
InChIKeyFKJNBRAIOBMUSV-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.93
Rot. Bonds7

About 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid

6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid (PubChem CID 87610427) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid.

Molecular Properties

Compound Name6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid
PubChem CID87610427
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid
SMILESNC(=O)N(CCCCC(F)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27FN2O3/c18-14(15(21)22)3-1-2-4-20(16(19)23)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,1-10H2,(H2,19,23)(H,21,22)
InChIKeyFKJNBRAIOBMUSV-UHFFFAOYSA-N
XLogP2.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
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 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid?
The IUPAC name of 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid (CID 87610427) is 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid.
What is the SMILES notation for 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid?
The canonical SMILES for 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid is NC(=O)N(CCCCC(F)C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid?
The InChIKey is FKJNBRAIOBMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3/c18-14(15(21)22)3-1-2-4-20(16(19)23)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,1-10H2,(H2,19,23)(H,21,22).
What are the key properties of 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid?
6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid has a molecular weight of 326.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-adamantyl(carbamoyl)amino]-2-fluorohexanoic acid is sourced from PubChem (CID 87610427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).