(4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate

C19H21N3O6 — CID 10596363

IUPAC(4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1/C=C/C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O6/c1-19(2,3)28-18(24)20-13-11-15(21(4)12-13)7-10-17(23)27-16-8-5-14(6-9-16)22(25)26/h5-12H,1-4H3,(H,20,24)/b10-7+
InChIKeyDKURBLRLGUITKI-JXMROGBWSA-N
MW387.39 g/mol
LogP3.90
Rot. Bonds5

About (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate

(4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate (PubChem CID 10596363) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate
PubChem CID10596363
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1/C=C/C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O6/c1-19(2,3)28-18(24)20-13-11-15(21(4)12-13)7-10-17(23)27-16-8-5-14(6-9-16)22(25)26/h5-12H,1-4H3,(H,20,24)/b10-7+
InChIKeyDKURBLRLGUITKI-JXMROGBWSA-N
XLogP3.90
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate (CID 10596363) is (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate is Cn1cc(NC(=O)OC(C)(C)C)cc1/C=C/C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate?
The InChIKey is DKURBLRLGUITKI-JXMROGBWSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-19(2,3)28-18(24)20-13-11-15(21(4)12-13)7-10-17(23)27-16-8-5-14(6-9-16)22(25)26/h5-12H,1-4H3,(H,20,24)/b10-7+.
What are the key properties of (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate?
(4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate has a molecular weight of 387.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 10596363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).