4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid

C15H26N2O3 — CID 43620611

IUPAC4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H26N2O3/c1-16(9-4-7-14(18)19)15(20)17-10-8-12-5-2-3-6-13(12)11-17/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyVROHOOJJTDEJST-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.42
Rot. Bonds4

About 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid

4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid (PubChem CID 43620611) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid
PubChem CID43620611
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H26N2O3/c1-16(9-4-7-14(18)19)15(20)17-10-8-12-5-2-3-6-13(12)11-17/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyVROHOOJJTDEJST-UHFFFAOYSA-N
XLogP2.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-carbonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid (CID 43620611) is 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid?
The InChIKey is VROHOOJJTDEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-16(9-4-7-14(18)19)15(20)17-10-8-12-5-2-3-6-13(12)11-17/h12-13H,2-11H2,1H3,(H,18,19).
What are the key properties of 4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid?
4-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl(methyl)amino]butanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-carbonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 43620611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).