Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate

C₁₄H₁₈N₂O₅ — CID 133438070

About Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate

Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate (PubChem CID 133438070) has the molecular formula C₁₄H₁₈N₂O₅ and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
• PubChem CID: 133438070
• Molecular Formula: C₁₄H₁₈N₂O₅
• Molecular Weight: 294.31 g/mol
• Exact Mass: 294.12
• IUPAC Name: methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCCN(c2cc(CO)ccc2[N+](=O)[O-])C1
• InChI: InChI=1S/C14H18N2O5/c1-21-14(18)11-3-2-6-15(8-11)13-7-10(9-17)4-5-12(13)16(19)20/h4-5,7,11,17H,2-3,6,8-9H2,1H3/t11-/m0/s1
• InChIKey: QMQVWOIXLJZQST-NSHDSACASA-N
• XLogP: 1.48
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.31
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?

The IUPAC name of Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate (CID 133438070) is methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate.

What is the SMILES notation for Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?

The canonical SMILES for Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2cc(CO)ccc2[N+](=O)[O-])C1.

What is the InChIKey of Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?

The InChIKey is QMQVWOIXLJZQST-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-14(18)11-3-2-6-15(8-11)13-7-10(9-17)4-5-12(13)16(19)20/h4-5,7,11,17H,2-3,6,8-9H2,1H3/t11-/m0/s1.

What are the key properties of Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?

Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate is sourced from PubChem (CID 133438070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133438070 — identifiers, structure, computed properties (public domain)

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