methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate

C13H16ClN3O4 — CID 125138653

IUPACmethyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C[C@H]1C
InChIInChI=1S/C13H16ClN3O4/c1-8-7-16(4-3-10(8)13(18)21-2)12-11(17(19)20)5-9(14)6-15-12/h5-6,8,10H,3-4,7H2,1-2H3/t8-,10+/m1/s1
InChIKeyUCGLWNADCCGSAT-SCZZXKLOSA-N
MW313.74 g/mol
LogP2.28
Rot. Bonds3

About methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate

methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate (PubChem CID 125138653) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate
PubChem CID125138653
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Namemethyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C[C@H]1C
InChIInChI=1S/C13H16ClN3O4/c1-8-7-16(4-3-10(8)13(18)21-2)12-11(17(19)20)5-9(14)6-15-12/h5-6,8,10H,3-4,7H2,1-2H3/t8-,10+/m1/s1
InChIKeyUCGLWNADCCGSAT-SCZZXKLOSA-N
XLogP2.28
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.28
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 (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427
1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776578
5-chloro-2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-nitropyridine
CID 133406376
5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine
CID 133480647
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
6-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 167295199
5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
2-(4-bromo-3-methylpiperidin-1-yl)-5-chloro-3-fluoropyridine
CID 114682797

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate (CID 125138653) is methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate is COC(=O)[C@H]1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
The InChIKey is UCGLWNADCCGSAT-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-8-7-16(4-3-10(8)13(18)21-2)12-11(17(19)20)5-9(14)6-15-12/h5-6,8,10H,3-4,7H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 125138653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).