[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate

C16H20N2O5 — CID 18079015

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N2O5/c1-11-7-9-17(10-8-11)15(19)12(2)23-16(20)13-5-3-4-6-14(13)18(21)22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyOUWCEOAAKBTWCV-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.40
Rot. Bonds4

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 18079015) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID18079015
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N2O5/c1-11-7-9-17(10-8-11)15(19)12(2)23-16(20)13-5-3-4-6-14(13)18(21)22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyOUWCEOAAKBTWCV-UHFFFAOYSA-N
XLogP2.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.40
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

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46675301
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819171
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 7500336
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16797607
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372633

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate (CID 18079015) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate is CC1CCN(C(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is OUWCEOAAKBTWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11-7-9-17(10-8-11)15(19)12(2)23-16(20)13-5-3-4-6-14(13)18(21)22/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 320.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 18079015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).