[2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate

C10H19N3O4 — CID 67826809

IUPAC[2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)NC1CCNCC1
InChIInChI=1S/C10H19N3O4/c1-10(2,7-17-13(15)16)9(14)12-8-3-5-11-6-4-8/h8,11H,3-7H2,1-2H3,(H,12,14)
InChIKeyQYDWUCUXUPYJIM-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.09
Rot. Bonds5

About [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate

[2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate (PubChem CID 67826809) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate.

Molecular Properties

Compound Name[2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate
PubChem CID67826809
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)NC1CCNCC1
InChIInChI=1S/C10H19N3O4/c1-10(2,7-17-13(15)16)9(14)12-8-3-5-11-6-4-8/h8,11H,3-7H2,1-2H3,(H,12,14)
InChIKeyQYDWUCUXUPYJIM-UHFFFAOYSA-N
XLogP0.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
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 [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate?
The IUPAC name of [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate (CID 67826809) is [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate.
What is the SMILES notation for [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate?
The canonical SMILES for [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate is CC(C)(CO[N+](=O)[O-])C(=O)NC1CCNCC1.
What is the InChIKey of [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate?
The InChIKey is QYDWUCUXUPYJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-10(2,7-17-13(15)16)9(14)12-8-3-5-11-6-4-8/h8,11H,3-7H2,1-2H3,(H,12,14).
What are the key properties of [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate?
[2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate has a molecular weight of 245.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-oxo-3-(piperidin-4-ylamino)propyl] nitrate is sourced from PubChem (CID 67826809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).