3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid

C12H20N2O3 — CID 114898402

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17)11(15)14-7-3-6-13-5-2-4-10(13)8-14/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyPSBSLTWKSCDEJU-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.40
Rot. Bonds2

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114898402) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114898402
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17)11(15)14-7-3-6-13-5-2-4-10(13)8-14/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyPSBSLTWKSCDEJU-UHFFFAOYSA-N
XLogP0.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid (CID 114898402) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is PSBSLTWKSCDEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(12(16)17)11(15)14-7-3-6-13-5-2-4-10(13)8-14/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).