2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C20H28FN3O3 — CID 122026347

IUPAC2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCC(C)C2c2cccc(F)c2)C1
InChIInChI=1S/C20H28FN3O3/c1-3-23(12-18(25)26)17-10-16(11-17)22-20(27)24-8-7-13(2)19(24)14-5-4-6-15(21)9-14/h4-6,9,13,16-17,19H,3,7-8,10-12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyRNJDAJFHHCBRNR-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.86
Rot. Bonds6

About 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122026347) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122026347
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCC(C)C2c2cccc(F)c2)C1
InChIInChI=1S/C20H28FN3O3/c1-3-23(12-18(25)26)17-10-16(11-17)22-20(27)24-8-7-13(2)19(24)14-5-4-6-15(21)9-14/h4-6,9,13,16-17,19H,3,7-8,10-12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyRNJDAJFHHCBRNR-UHFFFAOYSA-N
XLogP2.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-[[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026005
2-[ethyl-[3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026790
2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026887
2-[ethyl-[3-[(2-phenylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025635
2-[ethyl-[1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122012539
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201
2-[ethyl-[3-[(4-methyl-2-pyridin-3-ylpyrrolidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025640
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122025917
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122026347) is 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCC(C)C2c2cccc(F)c2)C1.
What is the InChIKey of 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is RNJDAJFHHCBRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-3-23(12-18(25)26)17-10-16(11-17)22-20(27)24-8-7-13(2)19(24)14-5-4-6-15(21)9-14/h4-6,9,13,16-17,19H,3,7-8,10-12H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 377.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).