[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate

C18H18FNO3 — CID 95181082

IUPAC[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H18FNO3/c1-12-6-8-14(9-7-12)13(2)20-17(21)11-23-18(22)15-4-3-5-16(19)10-15/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyKDZUWDGMMNARAS-ZDUSSCGKSA-N
MW315.34 g/mol
LogP3.17
Rot. Bonds5

About [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate

[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 95181082) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID95181082
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H18FNO3/c1-12-6-8-14(9-7-12)13(2)20-17(21)11-23-18(22)15-4-3-5-16(19)10-15/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyKDZUWDGMMNARAS-ZDUSSCGKSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860533
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860665
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198588
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 95181099

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate (CID 95181082) is [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate is Cc1ccc([C@H](C)NC(=O)COC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is KDZUWDGMMNARAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-6-8-14(9-7-12)13(2)20-17(21)11-23-18(22)15-4-3-5-16(19)10-15/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 95181082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).