(1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate

C11H21N3O5 — CID 67826811

IUPAC(1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate
SMILESCN1CCCCC1OC(=O)NC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C11H21N3O5/c1-11(2,8-18-14(16)17)12-10(15)19-9-6-4-5-7-13(9)3/h9H,4-8H2,1-3H3,(H,12,15)
InChIKeyCCKWBIVXJBXNTA-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.14
Rot. Bonds5

About (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate

(1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate (PubChem CID 67826811) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate
PubChem CID67826811
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate
SMILESCN1CCCCC1OC(=O)NC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C11H21N3O5/c1-11(2,8-18-14(16)17)12-10(15)19-9-6-4-5-7-13(9)3/h9H,4-8H2,1-3H3,(H,12,15)
InChIKeyCCKWBIVXJBXNTA-UHFFFAOYSA-N
XLogP1.14
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate?
The IUPAC name of (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate (CID 67826811) is (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate.
What is the SMILES notation for (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate?
The canonical SMILES for (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate is CN1CCCCC1OC(=O)NC(C)(C)CO[N+](=O)[O-].
What is the InChIKey of (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate?
The InChIKey is CCKWBIVXJBXNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5/c1-11(2,8-18-14(16)17)12-10(15)19-9-6-4-5-7-13(9)3/h9H,4-8H2,1-3H3,(H,12,15).
What are the key properties of (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate?
(1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate has a molecular weight of 275.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate is sourced from PubChem (CID 67826811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).