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

C15H26N2O3 — CID 66794566

IUPACmethyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate
SMILESCOC(=O)CCCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H26N2O3/c1-20-14(18)7-4-9-16-15(19)17-10-8-12-5-2-3-6-13(12)11-17/h12-13H,2-11H2,1H3,(H,16,19)
InChIKeyBBCXTQNIWDXXMQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.16
Rot. Bonds4

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

methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate (PubChem CID 66794566) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate
PubChem CID66794566
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Namemethyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate
SMILESCOC(=O)CCCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H26N2O3/c1-20-14(18)7-4-9-16-15(19)17-10-8-12-5-2-3-6-13(12)11-17/h12-13H,2-11H2,1H3,(H,16,19)
InChIKeyBBCXTQNIWDXXMQ-UHFFFAOYSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate 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 methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate?
The IUPAC name of methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate (CID 66794566) is methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate?
The canonical SMILES for methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate is COC(=O)CCCNC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate?
The InChIKey is BBCXTQNIWDXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-20-14(18)7-4-9-16-15(19)17-10-8-12-5-2-3-6-13(12)11-17/h12-13H,2-11H2,1H3,(H,16,19).
What are the key properties of methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate?
methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate has a molecular weight of 282.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoate is sourced from PubChem (CID 66794566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).