benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C21H25FN2O3 — CID 144701952

IUPACbenzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C[C@@H](C)[C@@H]1CF.NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16FNO.C8H9NO2/c1-9-7-11-5-3-4-6-12(11)15(10(2)16)13(9)8-14;9-8(10)11-6-7-4-2-1-3-5-7/h3-6,9,13H,7-8H2,1-2H3;1-5H,6H2,(H2,9,10)/t9-,13+;/m1./s1
InChIKeyRPLMXOJBHOKMIO-XVUIFDSFSA-N
MW372.44 g/mol
LogP3.85
Rot. Bonds3

About benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 144701952) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Namebenzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID144701952
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Namebenzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C[C@@H](C)[C@@H]1CF.NC(=O)OCc1ccccc1
InChIInChI=1S/C13H16FNO.C8H9NO2/c1-9-7-11-5-3-4-6-12(11)15(10(2)16)13(9)8-14;9-8(10)11-6-7-4-2-1-3-5-7/h3-6,9,13H,7-8H2,1-2H3;1-5H,6H2,(H2,9,10)/t9-,13+;/m1./s1
InChIKeyRPLMXOJBHOKMIO-XVUIFDSFSA-N
XLogP3.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3R)-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325722
1-[(2S)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325971
1-[(2S,3R)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325809
1-[(2S,3R)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325717
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337

Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 144701952) is benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2C[C@@H](C)[C@@H]1CF.NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is RPLMXOJBHOKMIO-XVUIFDSFSA-N. The full InChI is InChI=1S/C13H16FNO.C8H9NO2/c1-9-7-11-5-3-4-6-12(11)15(10(2)16)13(9)8-14;9-8(10)11-6-7-4-2-1-3-5-7/h3-6,9,13H,7-8H2,1-2H3;1-5H,6H2,(H2,9,10)/t9-,13+;/m1./s1.
What are the key properties of benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 372.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;1-[(2R,3R)-2-(fluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 144701952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).