2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid

C11H19N3O4 — CID 22945879

IUPAC2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
SMILESCN(C)C(=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C11H19N3O4/c1-13(2)11(18)12-8-5-3-4-6-14(10(8)17)7-9(15)16/h8H,3-7H2,1-2H3,(H,12,18)(H,15,16)
InChIKeyOIAQVSRJAWQIKO-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.28
Rot. Bonds3

About 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid

2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid (PubChem CID 22945879) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
PubChem CID22945879
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
SMILESCN(C)C(=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C11H19N3O4/c1-13(2)11(18)12-8-5-3-4-6-14(10(8)17)7-9(15)16/h8H,3-7H2,1-2H3,(H,12,18)(H,15,16)
InChIKeyOIAQVSRJAWQIKO-UHFFFAOYSA-N
XLogP-0.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid (CID 22945879) is 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid is CN(C)C(=O)NC1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is OIAQVSRJAWQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-13(2)11(18)12-8-5-3-4-6-14(10(8)17)7-9(15)16/h8H,3-7H2,1-2H3,(H,12,18)(H,15,16).
What are the key properties of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 257.29 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 22945879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).