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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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).