6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid

C14H24N2O3 — CID 63150889

IUPAC6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H24N2O3/c17-13(6-1-2-7-14(18)19)16-10-4-9-15-8-3-5-12(15)11-16/h12H,1-11H2,(H,18,19)
InChIKeyFVAGTVXSZOAGDM-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.33
Rot. Bonds5

About 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid

6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid (PubChem CID 63150889) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
PubChem CID63150889
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H24N2O3/c17-13(6-1-2-7-14(18)19)16-10-4-9-15-8-3-5-12(15)11-16/h12H,1-11H2,(H,18,19)
InChIKeyFVAGTVXSZOAGDM-UHFFFAOYSA-N
XLogP1.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-(3-piperidin-1-ylpyrrolidin-1-yl)hexanoic acid
CID 63168060
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-oxopentanoic acid
CID 54875608
5-oxo-5-(3-piperidin-1-ylpyrrolidin-1-yl)pentanoic acid
CID 63168015
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one
CID 63151718
2-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]acetic acid
CID 61327314
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
5-oxo-5-(4-pyrrolidin-1-ylpiperidin-1-yl)pentanoic acid
CID 54916584
1-(3-piperazin-1-ylpiperidin-1-yl)pentan-1-one
CID 115270004
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
1-(4-carboxybutanoyl)piperidine-3-carboxylic acid
CID 54794401
5-[3-(hydroxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 43590262
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone
CID 55166951

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid (CID 63150889) is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid?
The InChIKey is FVAGTVXSZOAGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c17-13(6-1-2-7-14(18)19)16-10-4-9-15-8-3-5-12(15)11-16/h12H,1-11H2,(H,18,19).
What are the key properties of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid?
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid is sourced from PubChem (CID 63150889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).