(4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

C14H21NO3 — CID 122400035

IUPAC(4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESCCCCN1CC[C@@H]2C=CC[C@H](C(=O)O)[C@@H]2C1=O
InChIInChI=1S/C14H21NO3/c1-2-3-8-15-9-7-10-5-4-6-11(14(17)18)12(10)13(15)16/h4-5,10-12H,2-3,6-9H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeyRONXMTGZSYOLGF-SDDRHHMPSA-N
MW251.33 g/mol
LogP1.91
Rot. Bonds4

About (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

(4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (PubChem CID 122400035) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name(4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
PubChem CID122400035
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESCCCCN1CC[C@@H]2C=CC[C@H](C(=O)O)[C@@H]2C1=O
InChIInChI=1S/C14H21NO3/c1-2-3-8-15-9-7-10-5-4-6-11(14(17)18)12(10)13(15)16/h4-5,10-12H,2-3,6-9H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeyRONXMTGZSYOLGF-SDDRHHMPSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The IUPAC name of (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (CID 122400035) is (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The canonical SMILES for (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is CCCCN1CC[C@@H]2C=CC[C@H](C(=O)O)[C@@H]2C1=O.
What is the InChIKey of (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The InChIKey is RONXMTGZSYOLGF-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-8-15-9-7-10-5-4-6-11(14(17)18)12(10)13(15)16/h4-5,10-12H,2-3,6-9H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1.
What are the key properties of (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
(4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 122400035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).