methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate

C19H20FNO2 — CID 70903488

IUPACmethyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(CF)cc2)Nc2ccccc21
InChIInChI=1S/C19H20FNO2/c1-23-19(22)11-15-10-18(14-8-6-13(12-20)7-9-14)21-17-5-3-2-4-16(15)17/h2-9,15,18,21H,10-12H2,1H3/t15-,18+/m1/s1
InChIKeySBTOTWXJJMKCMH-QAPCUYQASA-N
MW313.37 g/mol
LogP4.36
Rot. Bonds4

About methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate

methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate (PubChem CID 70903488) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
PubChem CID70903488
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(CF)cc2)Nc2ccccc21
InChIInChI=1S/C19H20FNO2/c1-23-19(22)11-15-10-18(14-8-6-13(12-20)7-9-14)21-17-5-3-2-4-16(15)17/h2-9,15,18,21H,10-12H2,1H3/t15-,18+/m1/s1
InChIKeySBTOTWXJJMKCMH-QAPCUYQASA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate with MolForge

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Related Compounds

Methyl 1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 10631570
(+-)-Cis-2-methyl-1,2,3,4-tetrahydro-quinoline-4-carboxylic acid methyl ester
CID 10774612
Ethyl (1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10822751
5-[4-[2-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121447156
6-Fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 71695410
Methyl 1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 283526
Ethyl 3-methyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 45496478
methyl (1S,3S)-1-(4-propylphenyl)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 177653769
2-Quinolineacetic acid, 1,2,3,4-tetrahydro-, methyl ester
CID 10352912
Tert-butyl 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate
CID 132313509
2-(1,2,3,4-Tetrahydroquinolin-4-yl)acetic acid hydrochloride
CID 137951193
Methyl 1,2,3,4-tetrahydroquinoline-4-carboxylate hydrochloride
CID 137952184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate (CID 70903488) is methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](c2ccc(CF)cc2)Nc2ccccc21.
What is the InChIKey of methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
The InChIKey is SBTOTWXJJMKCMH-QAPCUYQASA-N. The full InChI is InChI=1S/C19H20FNO2/c1-23-19(22)11-15-10-18(14-8-6-13(12-20)7-9-14)21-17-5-3-2-4-16(15)17/h2-9,15,18,21H,10-12H2,1H3/t15-,18+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate has a molecular weight of 313.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate is sourced from PubChem (CID 70903488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).