2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid

C14H26N2O2 — CID 113490288

IUPAC2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(CC1CCC1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H26N2O2/c1-12(10-13-4-2-5-13)16-7-3-6-15(8-9-16)11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyZGUXKBSLHXGZHU-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 113490288) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID113490288
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(CC1CCC1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H26N2O2/c1-12(10-13-4-2-5-13)16-7-3-6-15(8-9-16)11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyZGUXKBSLHXGZHU-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 113490288) is 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid is CC(CC1CCC1)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is ZGUXKBSLHXGZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12(10-13-4-2-5-13)16-7-3-6-15(8-9-16)11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18).
What are the key properties of 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 254.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 113490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).