4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid

C14H22N2O4 — CID 43620534

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H22N2O4/c17-12(5-6-13(18)19)15-14(20)16-8-7-10-3-1-2-4-11(10)9-16/h10-11H,1-9H2,(H,18,19)(H,15,17,20)
InChIKeyFFOODFKMSLBPKJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.60
Rot. Bonds3

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid (PubChem CID 43620534) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid
PubChem CID43620534
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H22N2O4/c17-12(5-6-13(18)19)15-14(20)16-8-7-10-3-1-2-4-11(10)9-16/h10-11H,1-9H2,(H,18,19)(H,15,17,20)
InChIKeyFFOODFKMSLBPKJ-UHFFFAOYSA-N
XLogP1.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid (CID 43620534) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid?
The InChIKey is FFOODFKMSLBPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c17-12(5-6-13(18)19)15-14(20)16-8-7-10-3-1-2-4-11(10)9-16/h10-11H,1-9H2,(H,18,19)(H,15,17,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 43620534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).