3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid

C12H17NO3 — CID 66794613

IUPAC3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C12H17NO3/c14-11(7-12(15)16)13-6-5-9-3-1-2-4-10(9)8-13/h4,9H,1-3,5-8H2,(H,15,16)
InChIKeyVKKRKAKIQYPFBP-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.42
Rot. Bonds2

About 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid

3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid (PubChem CID 66794613) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid
PubChem CID66794613
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C12H17NO3/c14-11(7-12(15)16)13-6-5-9-3-1-2-4-10(9)8-13/h4,9H,1-3,5-8H2,(H,15,16)
InChIKeyVKKRKAKIQYPFBP-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid (CID 66794613) is 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid is O=C(O)CC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid?
The InChIKey is VKKRKAKIQYPFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11(7-12(15)16)13-6-5-9-3-1-2-4-10(9)8-13/h4,9H,1-3,5-8H2,(H,15,16).
What are the key properties of 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid?
3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 66794613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).