ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate

C14H17ClFNO3 — CID 124854483

IUPACethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-4-20-14(19)8(2)9(3)17-13(18)12-10(15)6-5-7-11(12)16/h5-9H,4H2,1-3H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyXKKXYRUYFAAUMM-DTWKUNHWSA-N
MW301.75 g/mol
LogP2.80
Rot. Bonds5

About ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate

ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate (PubChem CID 124854483) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
PubChem CID124854483
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Nameethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-4-20-14(19)8(2)9(3)17-13(18)12-10(15)6-5-7-11(12)16/h5-9H,4H2,1-3H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyXKKXYRUYFAAUMM-DTWKUNHWSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145
2-chloro-6-fluoro-N-heptan-2-ylbenzamide
CID 78789535
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
2-chloro-6-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920045
2-chloro-6-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252320
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
2-chloro-6-fluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 113254965
3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432117
2-chloro-N-(1-chloro-3-methoxypropan-2-yl)-6-fluorobenzamide
CID 106183426
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate?
The IUPAC name of ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate (CID 124854483) is ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate is CCOC(=O)[C@@H](C)[C@@H](C)NC(=O)c1c(F)cccc1Cl.
What is the InChIKey of ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate?
The InChIKey is XKKXYRUYFAAUMM-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-4-20-14(19)8(2)9(3)17-13(18)12-10(15)6-5-7-11(12)16/h5-9H,4H2,1-3H3,(H,17,18)/t8-,9+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate?
ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate has a molecular weight of 301.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate is sourced from PubChem (CID 124854483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).