1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

C15H21N3O3 — CID 79324412

IUPAC1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1CC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C15H21N3O3/c19-14(11-17-7-2-5-13(17)15(20)21)18-9-3-8-16-6-1-4-12(16)10-18/h2,5,7,12H,1,3-4,6,8-11H2,(H,20,21)
InChIKeyNIJQEDBULJTCDK-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.88
Rot. Bonds3

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

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324412) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324412
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1CC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C15H21N3O3/c19-14(11-17-7-2-5-13(17)15(20)21)18-9-3-8-16-6-1-4-12(16)10-18/h2,5,7,12H,1,3-4,6,8-11H2,(H,20,21)
InChIKeyNIJQEDBULJTCDK-UHFFFAOYSA-N
XLogP0.88
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324531
1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325282
1-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 112627151
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone
CID 55166951
1-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325054
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-phenylpiperidin-1-yl)ethanone
CID 77083575
1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325276
5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one
CID 95344927
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889
phenyl 3-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 63719182
1-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]pyridin-2-one
CID 120994925
2-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]acetic acid
CID 61327314

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324412) is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1CC(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is NIJQEDBULJTCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(11-17-7-2-5-13(17)15(20)21)18-9-3-8-16-6-1-4-12(16)10-18/h2,5,7,12H,1,3-4,6,8-11H2,(H,20,21).
What are the key properties of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).