1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C21H31FN2O4 — CID 119258678

IUPAC1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C21H31FN2O4/c1-12(2)16(17(25)24-4-3-21(22,11-24)19(27)28)23-18(26)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,3-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyITWOKABAYFEEDZ-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.37
Rot. Bonds5

About 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258678) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258678
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C21H31FN2O4/c1-12(2)16(17(25)24-4-3-21(22,11-24)19(27)28)23-18(26)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,3-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyITWOKABAYFEEDZ-UHFFFAOYSA-N
XLogP2.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258678) is 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ITWOKABAYFEEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-12(2)16(17(25)24-4-3-21(22,11-24)19(27)28)23-18(26)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,3-11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).