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

C12H22N2O2 — CID 63150586

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H22N2O2/c1-10(8-12(15)16)14-7-3-6-13-5-2-4-11(13)9-14/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyMLXYFEDGJIUFPL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.02
Rot. Bonds3

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid (PubChem CID 63150586) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
PubChem CID63150586
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H22N2O2/c1-10(8-12(15)16)14-7-3-6-13-5-2-4-11(13)9-14/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyMLXYFEDGJIUFPL-UHFFFAOYSA-N
XLogP1.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170702
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pentanoic acid
CID 63151670
3-(4-piperidin-1-ylpiperidin-1-yl)butanoic acid
CID 22674972
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide
CID 64705367
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile
CID 62111995
methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoate
CID 55159557
ethyl 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanoate
CID 79935337
4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
CID 64694618
N-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propyl]cyclopentanamine
CID 63151841
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
CID 63151719
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

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)butanoic acid?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid (CID 63150586) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic 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)butanoic acid?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid is CC(CC(=O)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)butanoic acid?
The InChIKey is MLXYFEDGJIUFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(8-12(15)16)14-7-3-6-13-5-2-4-11(13)9-14/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.02, 3 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)butanoic acid is sourced from PubChem (CID 63150586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).