[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate

C16H23N3O5 — CID 175294003

IUPAC[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(COc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)15(20)24-18-8-5-12(6-9-18)11-23-14-4-7-17-10-13(14)19(21)22/h4,7,10,12H,5-6,8-9,11H2,1-3H3
InChIKeyMCAMIEMJCACISC-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.58
Rot. Bonds5

About [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175294003) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175294003
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(COc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)15(20)24-18-8-5-12(6-9-18)11-23-14-4-7-17-10-13(14)19(21)22/h4,7,10,12H,5-6,8-9,11H2,1-3H3
InChIKeyMCAMIEMJCACISC-UHFFFAOYSA-N
XLogP2.58
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine
CID 175294004
2-cyclopropyl-1-[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethanone
CID 155800227
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
3-nitro-4-prop-2-ynoxypyridine
CID 164662733
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175301646
[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174974109
4-(cyclopentylmethoxy)pyridine-3-carboxylic acid
CID 81225610
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 175294003) is [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(COc2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MCAMIEMJCACISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2,3)15(20)24-18-8-5-12(6-9-18)11-23-14-4-7-17-10-13(14)19(21)22/h4,7,10,12H,5-6,8-9,11H2,1-3H3.
What are the key properties of [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 337.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175294003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).