[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate

C18H18FNO3 — CID 914632

IUPAC[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate
SMILESCN[C@H](C(=O)c1ccccc1)[C@H](OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-12(21)23-18(14-8-10-15(19)11-9-14)16(20-2)17(22)13-6-4-3-5-7-13/h3-11,16,18,20H,1-2H3/t16-,18-/m1/s1
InChIKeySNSBLQQIOXNVNB-SJLPKXTDSA-N
MW315.34 g/mol
LogP2.90
Rot. Bonds6

About [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate

[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate (PubChem CID 914632) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate
PubChem CID914632
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate
SMILESCN[C@H](C(=O)c1ccccc1)[C@H](OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-12(21)23-18(14-8-10-15(19)11-9-14)16(20-2)17(22)13-6-4-3-5-7-13/h3-11,16,18,20H,1-2H3/t16-,18-/m1/s1
InChIKeySNSBLQQIOXNVNB-SJLPKXTDSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid
CID 52997470
[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
CID 3359877
(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate?
The IUPAC name of [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate (CID 914632) is [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate.
What is the SMILES notation for [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate?
The canonical SMILES for [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate is CN[C@H](C(=O)c1ccccc1)[C@H](OC(C)=O)c1ccc(F)cc1.
What is the InChIKey of [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate?
The InChIKey is SNSBLQQIOXNVNB-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(21)23-18(14-8-10-15(19)11-9-14)16(20-2)17(22)13-6-4-3-5-7-13/h3-11,16,18,20H,1-2H3/t16-,18-/m1/s1.
What are the key properties of [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate?
[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate has a molecular weight of 315.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate is sourced from PubChem (CID 914632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).