methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate

C15H20N2O4 — CID 62590506

IUPACmethyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H20N2O4/c1-11-6-7-13(17(19)20)9-14(11)16-8-4-3-5-12(16)10-15(18)21-2/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyLKVRKLIBZKXPEG-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate

methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate (PubChem CID 62590506) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
PubChem CID62590506
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namemethyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H20N2O4/c1-11-6-7-13(17(19)20)9-14(11)16-8-4-3-5-12(16)10-15(18)21-2/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyLKVRKLIBZKXPEG-UHFFFAOYSA-N
XLogP2.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.83
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

methyl 2-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]acetate
CID 62006652
N-methyl-1-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]methanamine
CID 63253758
methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate
CID 103867369
N-methyl-1-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]methanamine
CID 63254111
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
[2-(methylaminomethyl)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 63249291
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]acetate
CID 63673479
5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 83046618
1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254369
methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate
CID 62004574
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate (CID 62590506) is methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate?
The InChIKey is LKVRKLIBZKXPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-6-7-13(17(19)20)9-14(11)16-8-4-3-5-12(16)10-15(18)21-2/h6-7,9,12H,3-5,8,10H2,1-2H3.
What are the key properties of methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate?
methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate has a molecular weight of 292.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate is sourced from PubChem (CID 62590506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).