ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate

C23H26FN3O7 — CID 91204052

IUPACethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccnc(N(Cc2ccc(F)cc2C)C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C23H26FN3O7/c1-6-33-21(29)18(28)12-15-9-10-25-20(19(15)27(31)32)26(22(30)34-23(3,4)5)13-16-7-8-17(24)11-14(16)2/h7-11H,6,12-13H2,1-5H3
InChIKeyCPYJOTRBDYVALW-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.05
Rot. Bonds8

About ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate

ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate (PubChem CID 91204052) has the molecular formula C23H26FN3O7 and a molecular weight of 475.47 g/mol. Its IUPAC name is ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate
PubChem CID91204052
Molecular FormulaC23H26FN3O7
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Nameethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccnc(N(Cc2ccc(F)cc2C)C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C23H26FN3O7/c1-6-33-21(29)18(28)12-15-9-10-25-20(19(15)27(31)32)26(22(30)34-23(3,4)5)13-16-7-8-17(24)11-14(16)2/h7-11H,6,12-13H2,1-5H3
InChIKeyCPYJOTRBDYVALW-UHFFFAOYSA-N
XLogP4.05
TPSA128.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate (CID 91204052) is ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccnc(N(Cc2ccc(F)cc2C)C(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate?
The InChIKey is CPYJOTRBDYVALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O7/c1-6-33-21(29)18(28)12-15-9-10-25-20(19(15)27(31)32)26(22(30)34-23(3,4)5)13-16-7-8-17(24)11-14(16)2/h7-11H,6,12-13H2,1-5H3.
What are the key properties of ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate?
ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate has a molecular weight of 475.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 91204052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).