methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate

C12H14ClFN2O4 — CID 148613290

IUPACmethyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)Cc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O4/c1-7(12(17)20-3)15(2)6-8-4-10(14)9(13)5-11(8)16(18)19/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyYDMIFSUCWMXDAC-ZETCQYMHSA-N
MW304.71 g/mol
LogP2.38
Rot. Bonds5

About methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate

methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate (PubChem CID 148613290) has the molecular formula C12H14ClFN2O4 and a molecular weight of 304.71 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
PubChem CID148613290
Molecular FormulaC12H14ClFN2O4
Molecular Weight304.71 g/mol
Exact Mass304.06
IUPAC Namemethyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)Cc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O4/c1-7(12(17)20-3)15(2)6-8-4-10(14)9(13)5-11(8)16(18)19/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyYDMIFSUCWMXDAC-ZETCQYMHSA-N
XLogP2.38
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate
CID 90393866
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
1-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpropan-2-amine
CID 66076700
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate (CID 148613290) is methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate is COC(=O)[C@H](C)N(C)Cc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate?
The InChIKey is YDMIFSUCWMXDAC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14ClFN2O4/c1-7(12(17)20-3)15(2)6-8-4-10(14)9(13)5-11(8)16(18)19/h4-5,7H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate?
methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate has a molecular weight of 304.71 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 148613290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).