ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate

C14H17NO2 — CID 102279985

IUPACethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H17NO2/c1-4-17-13(16)12-11-8-6-5-7-10(11)9-14(2,3)15-12/h5-8H,4,9H2,1-3H3
InChIKeyUCZWTIBPZDJATB-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.37
Rot. Bonds2

About ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate

ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate (PubChem CID 102279985) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate
PubChem CID102279985
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H17NO2/c1-4-17-13(16)12-11-8-6-5-7-10(11)9-14(2,3)15-12/h5-8H,4,9H2,1-3H3
InChIKeyUCZWTIBPZDJATB-UHFFFAOYSA-N
XLogP2.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate (CID 102279985) is ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate is CCOC(=O)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The InChIKey is UCZWTIBPZDJATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-17-13(16)12-11-8-6-5-7-10(11)9-14(2,3)15-12/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate?
ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-4H-isoquinoline-1-carboxylate is sourced from PubChem (CID 102279985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).