2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid

C19H22FNO3 — CID 59337048

IUPAC2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C19H22FNO3/c20-15-3-1-12(2-4-15)19(10-16(22)23)13-5-11-6-14(19)9-18(7-11,8-13)17(21)24/h1-4,11,13-14H,5-10H2,(H2,21,24)(H,22,23)
InChIKeyXSCASLSPUKDVKI-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.85
Rot. Bonds4

About 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid

2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid (PubChem CID 59337048) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
PubChem CID59337048
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C19H22FNO3/c20-15-3-1-12(2-4-15)19(10-16(22)23)13-5-11-6-14(19)9-18(7-11,8-13)17(21)24/h1-4,11,13-14H,5-10H2,(H2,21,24)(H,22,23)
InChIKeyXSCASLSPUKDVKI-UHFFFAOYSA-N
XLogP2.85
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid (CID 59337048) is 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid is NC(=O)C12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2.
What is the InChIKey of 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The InChIKey is XSCASLSPUKDVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c20-15-3-1-12(2-4-15)19(10-16(22)23)13-5-11-6-14(19)9-18(7-11,8-13)17(21)24/h1-4,11,13-14H,5-10H2,(H2,21,24)(H,22,23).
What are the key properties of 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 59337048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).