methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate

C13H17N3O4 — CID 125138651

IUPACmethyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C[C@@H]1C
InChIInChI=1S/C13H17N3O4/c1-9-8-15(6-5-11(9)13(17)20-2)12-4-3-10(7-14-12)16(18)19/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11-/m0/s1
InChIKeyUBSJOUWYXDDDBU-ONGXEEELSA-N
MW279.30 g/mol
LogP1.63
Rot. Bonds3

About methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate

methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 125138651) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
PubChem CID125138651
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C[C@@H]1C
InChIInChI=1S/C13H17N3O4/c1-9-8-15(6-5-11(9)13(17)20-2)12-4-3-10(7-14-12)16(18)19/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11-/m0/s1
InChIKeyUBSJOUWYXDDDBU-ONGXEEELSA-N
XLogP1.63
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.63
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

methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate
CID 125138653
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
CID 91212834
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
methyl 1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694771
(3R)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 30994170
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174683157
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 29105052

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate (CID 125138651) is methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate is COC(=O)[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C[C@@H]1C.
What is the InChIKey of methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is UBSJOUWYXDDDBU-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-8-15(6-5-11(9)13(17)20-2)12-4-3-10(7-14-12)16(18)19/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate?
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 125138651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).