methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate

C17H24N2O5 — CID 133444504

IUPACmethyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCCN(c2ccc([N+](=O)[O-])c(OC)c2)C1
InChIInChI=1S/C17H24N2O5/c1-17(2,16(20)24-4)12-6-5-9-18(11-12)13-7-8-14(19(21)22)15(10-13)23-3/h7-8,10,12H,5-6,9,11H2,1-4H3
InChIKeyDPXBGXLAXCMJII-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate

methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate (PubChem CID 133444504) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
PubChem CID133444504
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCCN(c2ccc([N+](=O)[O-])c(OC)c2)C1
InChIInChI=1S/C17H24N2O5/c1-17(2,16(20)24-4)12-6-5-9-18(11-12)13-7-8-14(19(21)22)15(10-13)23-3/h7-8,10,12H,5-6,9,11H2,1-4H3
InChIKeyDPXBGXLAXCMJII-UHFFFAOYSA-N
XLogP3.02
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
CID 133444494
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
CID 79033453
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate (CID 133444504) is methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1CCCN(c2ccc([N+](=O)[O-])c(OC)c2)C1.
What is the InChIKey of methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate?
The InChIKey is DPXBGXLAXCMJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,16(20)24-4)12-6-5-9-18(11-12)13-7-8-14(19(21)22)15(10-13)23-3/h7-8,10,12H,5-6,9,11H2,1-4H3.
What are the key properties of methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate?
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 133444504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).