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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Related Compounds

2-[4-(1-cyclopentylethyl)-1,4-diazepan-1-yl]acetic acid
CID 65061835
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 129117851
2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 65061746
2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
CID 107430433
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62824701
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62901402
2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061593
2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177168560

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).