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

C15H25N3O3 — CID 63155393

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)N2CCCN3CCCC3C2)C1
InChIInChI=1S/C15H25N3O3/c19-14(20)12-4-1-7-17(10-12)15(21)18-9-3-8-16-6-2-5-13(16)11-18/h12-13H,1-11H2,(H,19,20)
InChIKeyIZLPRSWZLPTOIO-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.07
Rot. Bonds1

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

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 63155393) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID63155393
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)N2CCCN3CCCC3C2)C1
InChIInChI=1S/C15H25N3O3/c19-14(20)12-4-1-7-17(10-12)15(21)18-9-3-8-16-6-2-5-13(16)11-18/h12-13H,1-11H2,(H,19,20)
InChIKeyIZLPRSWZLPTOIO-UHFFFAOYSA-N
XLogP1.07
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R)-1-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120190
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(piperidin-1-yl)methanone
CID 113234472
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)morpholine-2-carboxylic acid
CID 63155350
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
(3R)-1-(3,4-dihydroxypyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 106670650
(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81123191
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
(3S)-1-(4-aminopiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81125729
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63550050
(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 81126775
1-(4-methylazepane-1-carbonyl)piperidine-3-carboxylic acid
CID 63627410
(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 82856685

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid (CID 63155393) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)N2CCCN3CCCC3C2)C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is IZLPRSWZLPTOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c19-14(20)12-4-1-7-17(10-12)15(21)18-9-3-8-16-6-2-5-13(16)11-18/h12-13H,1-11H2,(H,19,20).
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63155393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).