methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate

C13H15ClFNO3 — CID 43408111

IUPACmethyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(Cl)cc1F)C(C)C
InChIInChI=1S/C13H15ClFNO3/c1-7(2)11(13(18)19-3)16-12(17)9-5-4-8(14)6-10(9)15/h4-7,11H,1-3H3,(H,16,17)
InChIKeyVHXQNDDACMQGNN-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate

methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 43408111) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID43408111
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namemethyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(Cl)cc1F)C(C)C
InChIInChI=1S/C13H15ClFNO3/c1-7(2)11(13(18)19-3)16-12(17)9-5-4-8(14)6-10(9)15/h4-7,11H,1-3H3,(H,16,17)
InChIKeyVHXQNDDACMQGNN-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 8927547
N-[(2S)-1-aminopropan-2-yl]-4-chloro-2-fluorobenzamide;hydrochloride
CID 120508532
N-but-3-yn-2-yl-4-chloro-2-fluorobenzamide
CID 114390061
4-chloro-N-(4-chlorobutan-2-yl)-2-fluorobenzamide
CID 83187469
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
CID 86910334
(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 103869089
4-chloro-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 26004040
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 114859577
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate (CID 43408111) is methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1ccc(Cl)cc1F)C(C)C.
What is the InChIKey of methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is VHXQNDDACMQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-7(2)11(13(18)19-3)16-12(17)9-5-4-8(14)6-10(9)15/h4-7,11H,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate?
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 287.72 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43408111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).