2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid

C21H23N3O6 — CID 90313532

IUPAC2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-c2ccc([N+](=O)[O-])cc2C(=O)O)ccn1
InChIInChI=1S/C21H23N3O6/c1-5-6-17(23-20(27)30-21(2,3)4)18-11-13(9-10-22-18)15-8-7-14(24(28)29)12-16(15)19(25)26/h5,7-12,17H,1,6H2,2-4H3,(H,23,27)(H,25,26)
InChIKeyRDZWCJHPDHDCIB-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.50
Rot. Bonds7

About 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid

2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid (PubChem CID 90313532) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
PubChem CID90313532
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-c2ccc([N+](=O)[O-])cc2C(=O)O)ccn1
InChIInChI=1S/C21H23N3O6/c1-5-6-17(23-20(27)30-21(2,3)4)18-11-13(9-10-22-18)15-8-7-14(24(28)29)12-16(15)19(25)26/h5,7-12,17H,1,6H2,2-4H3,(H,23,27)(H,25,26)
InChIKeyRDZWCJHPDHDCIB-UHFFFAOYSA-N
XLogP4.50
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid (CID 90313532) is 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid is C=CCC(NC(=O)OC(C)(C)C)c1cc(-c2ccc([N+](=O)[O-])cc2C(=O)O)ccn1.
What is the InChIKey of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid?
The InChIKey is RDZWCJHPDHDCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-5-6-17(23-20(27)30-21(2,3)4)18-11-13(9-10-22-18)15-8-7-14(24(28)29)12-16(15)19(25)26/h5,7-12,17H,1,6H2,2-4H3,(H,23,27)(H,25,26).
What are the key properties of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid?
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid has a molecular weight of 413.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid is sourced from PubChem (CID 90313532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).