ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

C10H13F3N2O6 — CID 46869172

IUPACethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCOC(=O)C[C@H](C=O)[C@@H](C[N+](=O)[O-])NC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O6/c1-2-21-8(17)3-6(5-16)7(4-15(19)20)14-9(18)10(11,12)13/h5-7H,2-4H2,1H3,(H,14,18)/t6-,7-/m1/s1
InChIKeyVIYLULKFRDHWGS-RNFRBKRXSA-N
MW314.22 g/mol
LogP0.08
Rot. Bonds8

About ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 46869172) has the molecular formula C10H13F3N2O6 and a molecular weight of 314.22 g/mol. Its IUPAC name is ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID46869172
Molecular FormulaC10H13F3N2O6
Molecular Weight314.22 g/mol
Exact Mass314.07
IUPAC Nameethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCOC(=O)C[C@H](C=O)[C@@H](C[N+](=O)[O-])NC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O6/c1-2-21-8(17)3-6(5-16)7(4-15(19)20)14-9(18)10(11,12)13/h5-7H,2-4H2,1H3,(H,14,18)/t6-,7-/m1/s1
InChIKeyVIYLULKFRDHWGS-RNFRBKRXSA-N
XLogP0.08
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 13313510
methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
CID 101458731
diethyl 3-(1-oxobutan-2-yl)pentanedioate
CID 11172937
methyl (3R)-3-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 131853056
N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide
CID 90327000
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl (3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoate
CID 71546484
ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
ethyl (3R)-3-[(4S,5R)-5-ethenyl-1,3-dioxolan-4-yl]-4-nitrobutanoate
CID 100997213
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 46869172) is ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCOC(=O)C[C@H](C=O)[C@@H](C[N+](=O)[O-])NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is VIYLULKFRDHWGS-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13F3N2O6/c1-2-21-8(17)3-6(5-16)7(4-15(19)20)14-9(18)10(11,12)13/h5-7H,2-4H2,1H3,(H,14,18)/t6-,7-/m1/s1.
What are the key properties of ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 314.22 g/mol, XLogP of 0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 46869172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).