ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H19NO2 — CID 25178885

IUPACethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)19-13-12-14-8-6-7-11-16(14)17(19)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyDKKVDRQVNMALLN-KRWDZBQOSA-N
MW281.36 g/mol
LogP3.79
Rot. Bonds2

About ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 25178885) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID25178885
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)19-13-12-14-8-6-7-11-16(14)17(19)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyDKKVDRQVNMALLN-KRWDZBQOSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 25178885) is ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DKKVDRQVNMALLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-21-18(20)19-13-12-14-8-6-7-11-16(14)17(19)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 25178885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).