ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate

C15H21N3O4 — CID 129431843

IUPACethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
SMILESCCC[C@@H](C(=O)OCC)C(C)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyWTHDKHSPTSJGRN-GFCCVEGCSA-N
MW307.35 g/mol
LogP3.36
Rot. Bonds8

About ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate

ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate (PubChem CID 129431843) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
PubChem CID129431843
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nameethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
SMILESCCC[C@@H](C(=O)OCC)C(C)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyWTHDKHSPTSJGRN-GFCCVEGCSA-N
XLogP3.36
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
The IUPAC name of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate (CID 129431843) is ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate.
What is the SMILES notation for ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
The canonical SMILES for ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate is CCC[C@@H](C(=O)OCC)C(C)=NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
The InChIKey is WTHDKHSPTSJGRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate has a molecular weight of 307.35 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate is sourced from PubChem (CID 129431843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).