(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C16H23NO3 — CID 106666099

IUPAC(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(C)(C)CCOC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H23NO3/c1-16(2,19-3)8-9-20-15(18)14-10-12-6-4-5-7-13(12)11-17-14/h4-7,14,17H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyOBNSAOXPEBEOLR-AWEZNQCLSA-N
MW277.36 g/mol
LogP2.06
Rot. Bonds5

About (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 106666099) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID106666099
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(C)(C)CCOC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H23NO3/c1-16(2,19-3)8-9-20-15(18)14-10-12-6-4-5-7-13(12)11-17-14/h4-7,14,17H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyOBNSAOXPEBEOLR-AWEZNQCLSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 106666099) is (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(C)(C)CCOC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is OBNSAOXPEBEOLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,19-3)8-9-20-15(18)14-10-12-6-4-5-7-13(12)11-17-14/h4-7,14,17H,8-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 106666099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).