methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate

C14H16N2O5 — CID 78919014

IUPACmethyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O5/c1-21-14(18)11-5-3-7-15(9-11)13(17)10-4-2-6-12(8-10)16(19)20/h2,4,6,8,11H,3,5,7,9H2,1H3
InChIKeyKOCFFYRTARDZMM-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.62
Rot. Bonds3

About methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate

methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate (PubChem CID 78919014) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
PubChem CID78919014
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O5/c1-21-14(18)11-5-3-7-15(9-11)13(17)10-4-2-6-12(8-10)16(19)20/h2,4,6,8,11H,3,5,7,9H2,1H3
InChIKeyKOCFFYRTARDZMM-UHFFFAOYSA-N
XLogP1.62
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
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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Related Compounds

ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
CID 1423174
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate (CID 78919014) is methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate?
The InChIKey is KOCFFYRTARDZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-14(18)11-5-3-7-15(9-11)13(17)10-4-2-6-12(8-10)16(19)20/h2,4,6,8,11H,3,5,7,9H2,1H3.
What are the key properties of methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate?
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).