[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate

C17H24N2O5 — CID 174680638

IUPAC[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccc([N+](=O)[O-])c(O[C@H]2CCCN(OC(=O)C(C)(C)C)C2)c1
InChIInChI=1S/C17H24N2O5/c1-12-7-8-14(19(21)22)15(10-12)23-13-6-5-9-18(11-13)24-16(20)17(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m0/s1
InChIKeyGUTGRYPBEYPTSM-ZDUSSCGKSA-N
MW336.39 g/mol
LogP3.25
Rot. Bonds4

About [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate

[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174680638) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174680638
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccc([N+](=O)[O-])c(O[C@H]2CCCN(OC(=O)C(C)(C)C)C2)c1
InChIInChI=1S/C17H24N2O5/c1-12-7-8-14(19(21)22)15(10-12)23-13-6-5-9-18(11-13)24-16(20)17(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m0/s1
InChIKeyGUTGRYPBEYPTSM-ZDUSSCGKSA-N
XLogP3.25
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.25
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'}

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Related Compounds

4-(5-methyl-2-nitrophenoxy)piperidine
CID 20735388
[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175301646
tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
CID 86635655
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate
CID 174722000
[4-(4-methylphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174977791
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide
CID 170178870
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174974109
N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide
CID 88903277
[4-(2,4-dichlorophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174800010
1-(5-methyl-2-nitrophenoxy)cyclopentan-1-ol
CID 67786788

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174680638) is [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate is Cc1ccc([N+](=O)[O-])c(O[C@H]2CCCN(OC(=O)C(C)(C)C)C2)c1.
What is the InChIKey of [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GUTGRYPBEYPTSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12-7-8-14(19(21)22)15(10-12)23-13-6-5-9-18(11-13)24-16(20)17(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174680638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).