methyl 4-nitro-3-piperidin-4-ylbutanoate

C10H18N2O4 — CID 122453970

IUPACmethyl 4-nitro-3-piperidin-4-ylbutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C10H18N2O4/c1-16-10(13)6-9(7-12(14)15)8-2-4-11-5-3-8/h8-9,11H,2-7H2,1H3
InChIKeyQWNRQCKFKTWXBT-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.44
Rot. Bonds5

About methyl 4-nitro-3-piperidin-4-ylbutanoate

methyl 4-nitro-3-piperidin-4-ylbutanoate (PubChem CID 122453970) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 4-nitro-3-piperidin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-piperidin-4-ylbutanoate
PubChem CID122453970
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Namemethyl 4-nitro-3-piperidin-4-ylbutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C10H18N2O4/c1-16-10(13)6-9(7-12(14)15)8-2-4-11-5-3-8/h8-9,11H,2-7H2,1H3
InChIKeyQWNRQCKFKTWXBT-UHFFFAOYSA-N
XLogP0.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-nitro-3-piperidin-4-ylbutanoate?
The IUPAC name of methyl 4-nitro-3-piperidin-4-ylbutanoate (CID 122453970) is methyl 4-nitro-3-piperidin-4-ylbutanoate.
What is the SMILES notation for methyl 4-nitro-3-piperidin-4-ylbutanoate?
The canonical SMILES for methyl 4-nitro-3-piperidin-4-ylbutanoate is COC(=O)CC(C[N+](=O)[O-])C1CCNCC1.
What is the InChIKey of methyl 4-nitro-3-piperidin-4-ylbutanoate?
The InChIKey is QWNRQCKFKTWXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-16-10(13)6-9(7-12(14)15)8-2-4-11-5-3-8/h8-9,11H,2-7H2,1H3.
What are the key properties of methyl 4-nitro-3-piperidin-4-ylbutanoate?
methyl 4-nitro-3-piperidin-4-ylbutanoate has a molecular weight of 230.26 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-piperidin-4-ylbutanoate is sourced from PubChem (CID 122453970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).