2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid

C13H21N3O4 — CID 66189555

IUPAC2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCc1cc(CN2CCCN(CC(=O)O)CC2)no1
InChIInChI=1S/C13H21N3O4/c1-19-10-12-7-11(14-20-12)8-15-3-2-4-16(6-5-15)9-13(17)18/h7H,2-6,8-10H2,1H3,(H,17,18)
InChIKeyYQUZRRPRXUIXKO-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.41
Rot. Bonds6

About 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 66189555) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID66189555
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCc1cc(CN2CCCN(CC(=O)O)CC2)no1
InChIInChI=1S/C13H21N3O4/c1-19-10-12-7-11(14-20-12)8-15-3-2-4-16(6-5-15)9-13(17)18/h7H,2-6,8-10H2,1H3,(H,17,18)
InChIKeyYQUZRRPRXUIXKO-UHFFFAOYSA-N
XLogP0.41
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propanoic acid
CID 66189160
1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-ol
CID 66189969
1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-amine
CID 66189164
1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 66189756
[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-3-yl]methanol
CID 66190165
2-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]oxyethanol
CID 82691821
2-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-2-yl]acetic acid
CID 66191336
N-[[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]methyl]propan-1-amine
CID 66191556
[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]pyrrolidin-3-yl]methanol
CID 66191154
[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-phenylmethanol
CID 139008684
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119293
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid (CID 66189555) is 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid is COCc1cc(CN2CCCN(CC(=O)O)CC2)no1.
What is the InChIKey of 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YQUZRRPRXUIXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-19-10-12-7-11(14-20-12)8-15-3-2-4-16(6-5-15)9-13(17)18/h7H,2-6,8-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 66189555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).