4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid

C14H23N3O4 — CID 63155350

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)N2CCCN3CCCC3C2)CCO1
InChIInChI=1S/C14H23N3O4/c18-13(19)12-10-17(7-8-21-12)14(20)16-6-2-5-15-4-1-3-11(15)9-16/h11-12H,1-10H2,(H,18,19)
InChIKeyBZSQLUUVYQNJTJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.06
Rot. Bonds1

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid (PubChem CID 63155350) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid
PubChem CID63155350
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)N2CCCN3CCCC3C2)CCO1
InChIInChI=1S/C14H23N3O4/c18-13(19)12-10-17(7-8-21-12)14(20)16-6-2-5-15-4-1-3-11(15)9-16/h11-12H,1-10H2,(H,18,19)
InChIKeyBZSQLUUVYQNJTJ-UHFFFAOYSA-N
XLogP0.06
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid (CID 63155350) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)N2CCCN3CCCC3C2)CCO1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is BZSQLUUVYQNJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c18-13(19)12-10-17(7-8-21-12)14(20)16-6-2-5-15-4-1-3-11(15)9-16/h11-12H,1-10H2,(H,18,19).
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 63155350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).