[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate

C19H22FNO3 — CID 121462231

IUPAC[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc([C@@H](Oc2ccccc2)[C@H](C)OC(=O)[C@H](C)N)c(F)c1
InChIInChI=1S/C19H22FNO3/c1-12-9-10-16(17(20)11-12)18(14(3)23-19(22)13(2)21)24-15-7-5-4-6-8-15/h4-11,13-14,18H,21H2,1-3H3/t13-,14-,18-/m0/s1
InChIKeyVMONUGGPDLPSPF-DEYYWGMASA-N
MW331.39 g/mol
LogP3.53
Rot. Bonds6

About [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate

[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121462231) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate
PubChem CID121462231
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc([C@@H](Oc2ccccc2)[C@H](C)OC(=O)[C@H](C)N)c(F)c1
InChIInChI=1S/C19H22FNO3/c1-12-9-10-16(17(20)11-12)18(14(3)23-19(22)13(2)21)24-15-7-5-4-6-8-15/h4-11,13-14,18H,21H2,1-3H3/t13-,14-,18-/m0/s1
InChIKeyVMONUGGPDLPSPF-DEYYWGMASA-N
XLogP3.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate (CID 121462231) is [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate is Cc1ccc([C@@H](Oc2ccccc2)[C@H](C)OC(=O)[C@H](C)N)c(F)c1.
What is the InChIKey of [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is VMONUGGPDLPSPF-DEYYWGMASA-N. The full InChI is InChI=1S/C19H22FNO3/c1-12-9-10-16(17(20)11-12)18(14(3)23-19(22)13(2)21)24-15-7-5-4-6-8-15/h4-11,13-14,18H,21H2,1-3H3/t13-,14-,18-/m0/s1.
What are the key properties of [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate?
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 331.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).