methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate

C17H13ClF2N2O5 — CID 95278682

IUPACmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C17H13ClF2N2O5/c1-17(16(24)27-2,12-7-9(19)3-6-14(12)20)21-15(23)11-5-4-10(22(25)26)8-13(11)18/h3-8H,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyLGDVBRRADIJBKX-KRWDZBQOSA-N
MW398.75 g/mol
LogP3.34
Rot. Bonds5

About methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate

methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate (PubChem CID 95278682) has the molecular formula C17H13ClF2N2O5 and a molecular weight of 398.75 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate
PubChem CID95278682
Molecular FormulaC17H13ClF2N2O5
Molecular Weight398.75 g/mol
Exact Mass398.05
IUPAC Namemethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C17H13ClF2N2O5/c1-17(16(24)27-2,12-7-9(19)3-6-14(12)20)21-15(23)11-5-4-10(22(25)26)8-13(11)18/h3-8H,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyLGDVBRRADIJBKX-KRWDZBQOSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-chloro-4-fluorobenzoyl)amino]-2-methylpropanoate
CID 30876006
methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate
CID 52873787
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721
2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
CID 520009
2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
CID 113346948
N-(1-amino-2-methylpropan-2-yl)-2-chloro-4-nitrobenzamide
CID 119522293
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
2-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 9091707
2-chloro-N'-(3-fluorobenzoyl)-4-nitrobenzohydrazide
CID 17386817
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(2,5-difluorophenyl)-5-nitrobenzamide
CID 7770244

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate (CID 95278682) is methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate is COC(=O)[C@@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate?
The InChIKey is LGDVBRRADIJBKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13ClF2N2O5/c1-17(16(24)27-2,12-7-9(19)3-6-14(12)20)21-15(23)11-5-4-10(22(25)26)8-13(11)18/h3-8H,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate?
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate has a molecular weight of 398.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate is sourced from PubChem (CID 95278682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).