(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate

C12H23N3O5 — CID 67826950

IUPAC(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate
SMILESCN1CCCC(OC(=O)NC(C)(C)CCO[N+](=O)[O-])C1
InChIInChI=1S/C12H23N3O5/c1-12(2,6-8-19-15(17)18)13-11(16)20-10-5-4-7-14(3)9-10/h10H,4-9H2,1-3H3,(H,13,16)
InChIKeyVPNWZSDIHLFJRG-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.18
Rot. Bonds6

About (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate

(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate (PubChem CID 67826950) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate
PubChem CID67826950
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate
SMILESCN1CCCC(OC(=O)NC(C)(C)CCO[N+](=O)[O-])C1
InChIInChI=1S/C12H23N3O5/c1-12(2,6-8-19-15(17)18)13-11(16)20-10-5-4-7-14(3)9-10/h10H,4-9H2,1-3H3,(H,13,16)
InChIKeyVPNWZSDIHLFJRG-UHFFFAOYSA-N
XLogP1.18
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.18
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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Related Compounds

(1-methylpiperidin-2-yl) N-(2-methyl-1-nitrooxypropan-2-yl)carbamate
CID 67826811
(1-methylpiperidin-3-yl) N-propylcarbamate
CID 86158390
bis[(3R)-1-methylpiperidin-3-yl] pentanedioate
CID 6363199
(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate
CID 4622745
tert-butyl N-[2-methyl-1-[(1-methylpiperidin-3-yl)amino]propan-2-yl]carbamate
CID 104624574
[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate
CID 70975415
cyclopropyl N-(2-methylbutan-2-yl)carbamate
CID 165444750
[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174683157
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387
(3R)-3-(2-methoxyethoxy)-1-methylpiperidine
CID 59007577
4-methyl-4-[(1-methylpiperidin-3-yl)carbamoylamino]pentanoic acid
CID 62049456
[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
CID 895719

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate?
The IUPAC name of (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate (CID 67826950) is (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate.
What is the SMILES notation for (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate?
The canonical SMILES for (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate is CN1CCCC(OC(=O)NC(C)(C)CCO[N+](=O)[O-])C1.
What is the InChIKey of (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate?
The InChIKey is VPNWZSDIHLFJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-12(2,6-8-19-15(17)18)13-11(16)20-10-5-4-7-14(3)9-10/h10H,4-9H2,1-3H3,(H,13,16).
What are the key properties of (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate?
(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate has a molecular weight of 289.33 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate is sourced from PubChem (CID 67826950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).