4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid

C13H23N3O4 — CID 67493314

IUPAC4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)N2CCCN(C(=O)O)CC2)C[C@H](C)O1
InChIInChI=1S/C13H23N3O4/c1-10-8-16(9-11(2)20-10)12(17)14-4-3-5-15(7-6-14)13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)/t10-,11+
InChIKeyFAUKYLKUMUYPBT-PHIMTYICSA-N
MW285.34 g/mol
LogP0.90
Rot. Bonds

About 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid

4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 67493314) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid
PubChem CID67493314
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)N2CCCN(C(=O)O)CC2)C[C@H](C)O1
InChIInChI=1S/C13H23N3O4/c1-10-8-16(9-11(2)20-10)12(17)14-4-3-5-15(7-6-14)13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)/t10-,11+
InChIKeyFAUKYLKUMUYPBT-PHIMTYICSA-N
XLogP0.90
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid (CID 67493314) is 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid is C[C@@H]1CN(C(=O)N2CCCN(C(=O)O)CC2)C[C@H](C)O1.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is FAUKYLKUMUYPBT-PHIMTYICSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-10-8-16(9-11(2)20-10)12(17)14-4-3-5-15(7-6-14)13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)/t10-,11+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid?
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).