methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate

C18H19NO2 — CID 170646846

IUPACmethyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](C)CN[C@@H]2c1ccccc1
InChIInChI=1S/C18H19NO2/c1-12-11-19-17(13-6-4-3-5-7-13)15-9-8-14(10-16(12)15)18(20)21-2/h3-10,12,17,19H,11H2,1-2H3/t12-,17-/m1/s1
InChIKeyOCMFSDWDBLHVEK-SJKOYZFVSA-N
MW281.36 g/mol
LogP3.27
Rot. Bonds2

About methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate

methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate (PubChem CID 170646846) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
PubChem CID170646846
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namemethyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](C)CN[C@@H]2c1ccccc1
InChIInChI=1S/C18H19NO2/c1-12-11-19-17(13-6-4-3-5-7-13)15-9-8-14(10-16(12)15)18(20)21-2/h3-10,12,17,19H,11H2,1-2H3/t12-,17-/m1/s1
InChIKeyOCMFSDWDBLHVEK-SJKOYZFVSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
The IUPAC name of methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate (CID 170646846) is methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate.
What is the SMILES notation for methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
The canonical SMILES for methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)[C@H](C)CN[C@@H]2c1ccccc1.
What is the InChIKey of methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
The InChIKey is OCMFSDWDBLHVEK-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-11-19-17(13-6-4-3-5-7-13)15-9-8-14(10-16(12)15)18(20)21-2/h3-10,12,17,19H,11H2,1-2H3/t12-,17-/m1/s1.
What are the key properties of methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate?
methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-4-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate is sourced from PubChem (CID 170646846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).