methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate

C18H24N4O5 — CID 132937137

IUPACmethyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate
SMILESCC[C@@](CCCN=[N+]=[N-])(CCC(=O)OC)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O5/c1-3-18(10-6-12-20-21-19,11-9-17(24)27-2)16(23)13-14-7-4-5-8-15(14)22(25)26/h4-5,7-8H,3,6,9-13H2,1-2H3/t18-/m1/s1
InChIKeyOSTRSKWUODHHST-GOSISDBHSA-N
MW376.41 g/mol
LogP4.15
Rot. Bonds12

About methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate

methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate (PubChem CID 132937137) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate.

Molecular Properties

Compound Namemethyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate
PubChem CID132937137
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Namemethyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate
SMILESCC[C@@](CCCN=[N+]=[N-])(CCC(=O)OC)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O5/c1-3-18(10-6-12-20-21-19,11-9-17(24)27-2)16(23)13-14-7-4-5-8-15(14)22(25)26/h4-5,7-8H,3,6,9-13H2,1-2H3/t18-/m1/s1
InChIKeyOSTRSKWUODHHST-GOSISDBHSA-N
XLogP4.15
TPSA135.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-nitrophenyl)acetate
CID 520464
N-(2-azidoethyl)-2-(2-nitrophenyl)acetamide
CID 61342315
methyl (4R)-7-azido-4-ethyl-4-formylheptanoate
CID 102338434
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
CID 103602216
methyl 2-methyl-2-[[2-(2-nitrophenyl)acetyl]amino]pentanoate
CID 134034462
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate?
The IUPAC name of methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate (CID 132937137) is methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate.
What is the SMILES notation for methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate?
The canonical SMILES for methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate is CC[C@@](CCCN=[N+]=[N-])(CCC(=O)OC)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate?
The InChIKey is OSTRSKWUODHHST-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-3-18(10-6-12-20-21-19,11-9-17(24)27-2)16(23)13-14-7-4-5-8-15(14)22(25)26/h4-5,7-8H,3,6,9-13H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate?
methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate has a molecular weight of 376.41 g/mol, XLogP of 4.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-7-azido-4-ethyl-4-[2-(2-nitrophenyl)acetyl]heptanoate is sourced from PubChem (CID 132937137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).