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

C14H25N3O4 — CID 62825531

IUPAC2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1(C)CN(C(=O)N2CCCN(CC(=O)O)CC2)CCO1
InChIInChI=1S/C14H25N3O4/c1-14(2)11-17(8-9-21-14)13(20)16-5-3-4-15(6-7-16)10-12(18)19/h3-11H2,1-2H3,(H,18,19)
InChIKeyMHSRGWMGAWAEQM-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.31
Rot. Bonds2

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

2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825531) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62825531
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1(C)CN(C(=O)N2CCCN(CC(=O)O)CC2)CCO1
InChIInChI=1S/C14H25N3O4/c1-14(2)11-17(8-9-21-14)13(20)16-5-3-4-15(6-7-16)10-12(18)19/h3-11H2,1-2H3,(H,18,19)
InChIKeyMHSRGWMGAWAEQM-UHFFFAOYSA-N
XLogP0.31
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62825531) is 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is CC1(C)CN(C(=O)N2CCCN(CC(=O)O)CC2)CCO1.
What is the InChIKey of 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is MHSRGWMGAWAEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-14(2)11-17(8-9-21-14)13(20)16-5-3-4-15(6-7-16)10-12(18)19/h3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 299.37 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).