benzyl 2-nitropiperidine-1-carboxylate

C13H16N2O4 — CID 69325124

IUPACbenzyl 2-nitropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c16-13(19-10-11-6-2-1-3-7-11)14-9-5-4-8-12(14)15(17)18/h1-3,6-7,12H,4-5,8-10H2
InChIKeyJKQXCOODARNFRI-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.41
Rot. Bonds3

About benzyl 2-nitropiperidine-1-carboxylate

benzyl 2-nitropiperidine-1-carboxylate (PubChem CID 69325124) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is benzyl 2-nitropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-nitropiperidine-1-carboxylate
PubChem CID69325124
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namebenzyl 2-nitropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c16-13(19-10-11-6-2-1-3-7-11)14-9-5-4-8-12(14)15(17)18/h1-3,6-7,12H,4-5,8-10H2
InChIKeyJKQXCOODARNFRI-UHFFFAOYSA-N
XLogP2.41
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
CID 165454151
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684

Frequently Asked Questions

What is the IUPAC name of benzyl 2-nitropiperidine-1-carboxylate?
The IUPAC name of benzyl 2-nitropiperidine-1-carboxylate (CID 69325124) is benzyl 2-nitropiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-nitropiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-nitropiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1[N+](=O)[O-].
What is the InChIKey of benzyl 2-nitropiperidine-1-carboxylate?
The InChIKey is JKQXCOODARNFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(19-10-11-6-2-1-3-7-11)14-9-5-4-8-12(14)15(17)18/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of benzyl 2-nitropiperidine-1-carboxylate?
benzyl 2-nitropiperidine-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-nitropiperidine-1-carboxylate is sourced from PubChem (CID 69325124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).