(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate

C17H18N4O4 — CID 177160396

IUPAC(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
SMILESCc1ncc(C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cn1
InChIInChI=1S/C17H18N4O4/c1-12-18-10-14(11-19-12)13-6-8-20(9-7-13)17(22)25-16-4-2-15(3-5-16)21(23)24/h2-5,10-11,13H,6-9H2,1H3
InChIKeyGRUFAOASWLNPIL-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.07
Rot. Bonds3

About (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate

(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 177160396) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID177160396
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
SMILESCc1ncc(C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cn1
InChIInChI=1S/C17H18N4O4/c1-12-18-10-14(11-19-12)13-6-8-20(9-7-13)17(22)25-16-4-2-15(3-5-16)21(23)24/h2-5,10-11,13H,6-9H2,1H3
InChIKeyGRUFAOASWLNPIL-UHFFFAOYSA-N
XLogP3.07
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate (CID 177160396) is (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate is Cc1ncc(C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cn1.
What is the InChIKey of (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is GRUFAOASWLNPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-12-18-10-14(11-19-12)13-6-8-20(9-7-13)17(22)25-16-4-2-15(3-5-16)21(23)24/h2-5,10-11,13H,6-9H2,1H3.
What are the key properties of (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate?
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 177160396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).