[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C20H21ClFNO3 — CID 7718188

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1C
InChIInChI=1S/C20H21ClFNO3/c1-12-7-8-15(9-13(12)2)14(3)23-19(24)11-26-20(25)10-16-17(21)5-4-6-18(16)22/h4-9,14H,10-11H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyNZBKVENPLHZLEG-CQSZACIVSA-N
MW377.84 g/mol
LogP4.06
Rot. Bonds6

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718188) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718188
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1C
InChIInChI=1S/C20H21ClFNO3/c1-12-7-8-15(9-13(12)2)14(3)23-19(24)11-26-20(25)10-16-17(21)5-4-6-18(16)22/h4-9,14H,10-11H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyNZBKVENPLHZLEG-CQSZACIVSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718405
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2435833
methyl (2R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9202776
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904361
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
N-[1-(3-aminophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 43297617
2-(2-chloro-6-fluorophenyl)-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 42998538
2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55653646
2-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 839132
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 40747500

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7718188) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is Cc1ccc([C@@H](C)NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is NZBKVENPLHZLEG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-12-7-8-15(9-13(12)2)14(3)23-19(24)11-26-20(25)10-16-17(21)5-4-6-18(16)22/h4-9,14H,10-11H2,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 377.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).