methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate

C11H17NO2 — CID 54271058

IUPACmethyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C11H17NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h5,9H,2-4,6-8H2,1H3
InChIKeyRKDQXHHBUYHFOA-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.18
Rot. Bonds

About methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate

methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 54271058) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID54271058
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C11H17NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h5,9H,2-4,6-8H2,1H3
InChIKeyRKDQXHHBUYHFOA-UHFFFAOYSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate (CID 54271058) is methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RKDQXHHBUYHFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h5,9H,2-4,6-8H2,1H3.
What are the key properties of methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate?
methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 54271058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).