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

C13H15ClFNO3 — CID 94810009

IUPACmethyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
SMILESCC[C@](C)(NC(=O)c1ccc(Cl)cc1F)C(=O)OC
InChIInChI=1S/C13H15ClFNO3/c1-4-13(2,12(18)19-3)16-11(17)9-6-5-8(14)7-10(9)15/h5-7H,4H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyAZFYIRGEASDPOG-ZDUSSCGKSA-N
MW287.72 g/mol
LogP2.55
Rot. Bonds4

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

methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate (PubChem CID 94810009) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
PubChem CID94810009
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namemethyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
SMILESCC[C@](C)(NC(=O)c1ccc(Cl)cc1F)C(=O)OC
InChIInChI=1S/C13H15ClFNO3/c1-4-13(2,12(18)19-3)16-11(17)9-6-5-8(14)7-10(9)15/h5-7H,4H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyAZFYIRGEASDPOG-ZDUSSCGKSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938
4-chloro-2-fluoro-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884638
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methoxy-2-methylpropanoate
CID 96539434
4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
4-chloro-2-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110003172
4-(5-chloro-2-hydroxyphenyl)-2-fluoro-N-(2-methylbutan-2-yl)benzamide
CID 67277408
2-amino-1-(4-chloro-2-fluorophenyl)-2-methylbutan-1-one
CID 116590524
methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
CID 94797947
tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
CID 26043246
2-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 113235181

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate (CID 94810009) is methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate is CC[C@](C)(NC(=O)c1ccc(Cl)cc1F)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate?
The InChIKey is AZFYIRGEASDPOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-4-13(2,12(18)19-3)16-11(17)9-6-5-8(14)7-10(9)15/h5-7H,4H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate?
methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate has a molecular weight of 287.72 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate is sourced from PubChem (CID 94810009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).