[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C17H14Cl2FNO3 — CID 7820806

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1c(F)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FNO3/c1-10(11-5-7-12(18)8-6-11)21-15(22)9-24-17(23)16-13(19)3-2-4-14(16)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyPFMPRBJBOXIRTQ-JTQLQIEISA-N
MW370.21 g/mol
LogP4.17
Rot. Bonds5

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 7820806) has the molecular formula C17H14Cl2FNO3 and a molecular weight of 370.21 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID7820806
Molecular FormulaC17H14Cl2FNO3
Molecular Weight370.21 g/mol
Exact Mass369.03
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1c(F)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FNO3/c1-10(11-5-7-12(18)8-6-11)21-15(22)9-24-17(23)16-13(19)3-2-4-14(16)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyPFMPRBJBOXIRTQ-JTQLQIEISA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820326
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007241
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718405
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7764132
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
CID 46821270
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 7820806) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is C[C@H](NC(=O)COC(=O)c1c(F)cccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is PFMPRBJBOXIRTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2FNO3/c1-10(11-5-7-12(18)8-6-11)21-15(22)9-24-17(23)16-13(19)3-2-4-14(16)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 370.21 g/mol, XLogP of 4.17, 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-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).