2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid

C14H21NO3 — CID 139015564

IUPAC2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid
SMILESC=CC(=O)N1CCC2CC(CC(=O)O)CCC2C1
InChIInChI=1S/C14H21NO3/c1-2-13(16)15-6-5-11-7-10(8-14(17)18)3-4-12(11)9-15/h2,10-12H,1,3-9H2,(H,17,18)
InChIKeyOMUKDLSJKFIOTL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.91
Rot. Bonds3

About 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid

2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid (PubChem CID 139015564) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid
PubChem CID139015564
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid
SMILESC=CC(=O)N1CCC2CC(CC(=O)O)CCC2C1
InChIInChI=1S/C14H21NO3/c1-2-13(16)15-6-5-11-7-10(8-14(17)18)3-4-12(11)9-15/h2,10-12H,1,3-9H2,(H,17,18)
InChIKeyOMUKDLSJKFIOTL-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid?
The IUPAC name of 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid (CID 139015564) is 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid.
What is the SMILES notation for 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid?
The canonical SMILES for 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid is C=CC(=O)N1CCC2CC(CC(=O)O)CCC2C1.
What is the InChIKey of 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid?
The InChIKey is OMUKDLSJKFIOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-13(16)15-6-5-11-7-10(8-14(17)18)3-4-12(11)9-15/h2,10-12H,1,3-9H2,(H,17,18).
What are the key properties of 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid?
2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl)acetic acid is sourced from PubChem (CID 139015564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).