ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate

C20H22FNO4 — CID 7471646

IUPACethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4/c1-4-25-20(24)16-7-11-18(12-8-16)26-14(3)19(23)22-13(2)15-5-9-17(21)10-6-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyALQOXJLNHKUGJJ-KGLIPLIRSA-N
MW359.40 g/mol
LogP3.65
Rot. Bonds7

About ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate

ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 7471646) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate
PubChem CID7471646
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nameethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4/c1-4-25-20(24)16-7-11-18(12-8-16)26-14(3)19(23)22-13(2)15-5-9-17(21)10-6-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyALQOXJLNHKUGJJ-KGLIPLIRSA-N
XLogP3.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

(2R)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(4-fluorophenoxy)propanamide
CID 28958208
(2R)-2-(4-bromophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 92538260
ethyl 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 60718348
2-(4-fluorophenoxy)-N-(1-phenylethyl)propanamide
CID 21173393
(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 99132186
ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 30405268
(2S)-2-(3,4-dichlorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 8580031
N-[1-(4-fluorophenyl)ethyl]-2-naphthalen-2-yloxypropanamide
CID 46763869
2-(4-fluorophenoxy)-N-[1-(4-methylphenyl)propyl]propanamide
CID 17328401
(2S)-2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8579899
(2R)-2-(3-chloro-4-fluorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 8579894
2-(4-fluorophenoxy)-N-pentan-3-ylpropanamide
CID 53282042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate (CID 7471646) is ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate is CCOC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is ALQOXJLNHKUGJJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-4-25-20(24)16-7-11-18(12-8-16)26-14(3)19(23)22-13(2)15-5-9-17(21)10-6-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m1/s1.
What are the key properties of ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate?
ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 359.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 7471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).