3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid

C20H24FNO3 — CID 5300001

IUPAC3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3/c21-16-3-1-15(2-4-16)17(8-18(23)24)22-19(25)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,12-14,17H,5-11H2,(H,22,25)(H,23,24)
InChIKeyPYMZRPHJOLGKPA-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.67
Rot. Bonds5

About 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid

3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 5300001) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID5300001
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3/c21-16-3-1-15(2-4-16)17(8-18(23)24)22-19(25)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,12-14,17H,5-11H2,(H,22,25)(H,23,24)
InChIKeyPYMZRPHJOLGKPA-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid (CID 5300001) is 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1.
What is the InChIKey of 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is PYMZRPHJOLGKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c21-16-3-1-15(2-4-16)17(8-18(23)24)22-19(25)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,12-14,17H,5-11H2,(H,22,25)(H,23,24).
What are the key properties of 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 345.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 5300001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).