methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate

C12H16N4O4 — CID 59465527

IUPACmethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O4/c1-20-12(17)15-6-3-9(4-7-15)14-10-2-5-13-8-11(10)16(18)19/h2,5,8-9H,3-4,6-7H2,1H3,(H,13,14)
InChIKeyLTGPQTLUBYQFIU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.63
Rot. Bonds3

About methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate

methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 59465527) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID59465527
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O4/c1-20-12(17)15-6-3-9(4-7-15)14-10-2-5-13-8-11(10)16(18)19/h2,5,8-9H,3-4,6-7H2,1H3,(H,13,14)
InChIKeyLTGPQTLUBYQFIU-UHFFFAOYSA-N
XLogP1.63
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
4-N-(3-nitro-4-pyridinyl)cyclohexane-1,4-diamine
CID 62318502
3-nitro-N-piperidin-4-ylpyridin-4-amine
CID 43167668
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
2-[(3-nitro-4-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64815877
5-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 63318938
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate (CID 59465527) is methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is LTGPQTLUBYQFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-20-12(17)15-6-3-9(4-7-15)14-10-2-5-13-8-11(10)16(18)19/h2,5,8-9H,3-4,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59465527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).