2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid

C16H28N4O3 — CID 122025917

IUPAC2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCN3CCC2CC3)C1
InChIInChI=1S/C16H28N4O3/c1-2-19(11-15(21)22)14-9-12(10-14)17-16(23)20-8-7-18-5-3-13(20)4-6-18/h12-14H,2-11H2,1H3,(H,17,23)(H,21,22)
InChIKeyFJVIEXVXVRAKGH-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.41
Rot. Bonds5

About 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122025917) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122025917
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCN3CCC2CC3)C1
InChIInChI=1S/C16H28N4O3/c1-2-19(11-15(21)22)14-9-12(10-14)17-16(23)20-8-7-18-5-3-13(20)4-6-18/h12-14H,2-11H2,1H3,(H,17,23)(H,21,22)
InChIKeyFJVIEXVXVRAKGH-UHFFFAOYSA-N
XLogP0.41
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[ethyl-[3-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026142
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[3-[(2-phenylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025635
2-[[3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025331
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751
2-[ethyl-[3-[[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025782
2-[ethyl-[3-[[3-(oxolan-2-yl)morpholine-4-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025877
2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026148
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
2-[ethyl-[3-[(2,2,4-trimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026329
2-[[1-[(3,4-dimethylcyclohexyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122009847

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid (CID 122025917) is 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCN3CCC2CC3)C1.
What is the InChIKey of 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is FJVIEXVXVRAKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-2-19(11-15(21)22)14-9-12(10-14)17-16(23)20-8-7-18-5-3-13(20)4-6-18/h12-14H,2-11H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 324.43 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122025917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).