[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate

C17H18N4O4 — CID 70973048

IUPAC[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate
SMILESN[C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C17H18N4O4/c18-13-8-14(25-17(22)12-4-2-1-3-5-12)11-20(10-13)15-6-7-19-9-16(15)21(23)24/h1-7,9,13-14H,8,10-11,18H2/t13-,14-/m0/s1
InChIKeyGEGRVRMMMTZWED-KBPBESRZSA-N
MW342.36 g/mol
LogP1.75
Rot. Bonds4

About [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate

[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate (PubChem CID 70973048) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate
PubChem CID70973048
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate
SMILESN[C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C17H18N4O4/c18-13-8-14(25-17(22)12-4-2-1-3-5-12)11-20(10-13)15-6-7-19-9-16(15)21(23)24/h1-7,9,13-14H,8,10-11,18H2/t13-,14-/m0/s1
InChIKeyGEGRVRMMMTZWED-KBPBESRZSA-N
XLogP1.75
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate?
The IUPAC name of [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate (CID 70973048) is [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate?
The canonical SMILES for [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate is N[C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate?
The InChIKey is GEGRVRMMMTZWED-KBPBESRZSA-N. The full InChI is InChI=1S/C17H18N4O4/c18-13-8-14(25-17(22)12-4-2-1-3-5-12)11-20(10-13)15-6-7-19-9-16(15)21(23)24/h1-7,9,13-14H,8,10-11,18H2/t13-,14-/m0/s1.
What are the key properties of [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate?
[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate has a molecular weight of 342.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate is sourced from PubChem (CID 70973048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).