[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate

C15H17ClN2O5 — CID 2622112

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17ClN2O5/c1-10-4-2-3-7-17(10)14(19)9-23-15(20)11-5-6-12(16)13(8-11)18(21)22/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1
InChIKeyGEHONDXTRVISBQ-JTQLQIEISA-N
MW340.76 g/mol
LogP2.81
Rot. Bonds4

About [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 2622112) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID2622112
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17ClN2O5/c1-10-4-2-3-7-17(10)14(19)9-23-15(20)11-5-6-12(16)13(8-11)18(21)22/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1
InChIKeyGEHONDXTRVISBQ-JTQLQIEISA-N
XLogP2.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.81
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

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556660
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580080
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257402
ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate
CID 9199244
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063917
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75616631

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 2622112) is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate is C[C@H]1CCCCN1C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is GEHONDXTRVISBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-10-4-2-3-7-17(10)14(19)9-23-15(20)11-5-6-12(16)13(8-11)18(21)22/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 340.76 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2622112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).