methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate

C17H22N2O6 — CID 84556000

IUPACmethyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22N2O6/c1-24-17(21)13-8-10-18(11-9-13)16(20)7-4-12-25-15-6-3-2-5-14(15)19(22)23/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyBWTXYXSMEMFWLW-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.17
Rot. Bonds7

About methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate

methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate (PubChem CID 84556000) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
PubChem CID84556000
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22N2O6/c1-24-17(21)13-8-10-18(11-9-13)16(20)7-4-12-25-15-6-3-2-5-14(15)19(22)23/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyBWTXYXSMEMFWLW-UHFFFAOYSA-N
XLogP2.17
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate 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

4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
methyl 1-[4-(2-aminophenoxy)butanoyl]piperidine-4-carboxylate
CID 84551777
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
CID 8561350
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
methyl 1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxylate
CID 43409066
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate (CID 84556000) is methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCCOc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate?
The InChIKey is BWTXYXSMEMFWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-24-17(21)13-8-10-18(11-9-13)16(20)7-4-12-25-15-6-3-2-5-14(15)19(22)23/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate?
methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 84556000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).