[(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate

C13H16N2O4 — CID 73356479

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate
SMILESCN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c1-14-7-3-6-12(14)9-19-13(16)10-4-2-5-11(8-10)15(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyNWLAQVPLGMABHV-LBPRGKRZSA-N
MW264.28 g/mol
LogP1.85
Rot. Bonds4

About [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate

[(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate (PubChem CID 73356479) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate
PubChem CID73356479
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate
SMILESCN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c1-14-7-3-6-12(14)9-19-13(16)10-4-2-5-11(8-10)15(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyNWLAQVPLGMABHV-LBPRGKRZSA-N
XLogP1.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate (CID 73356479) is [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate is CN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate?
The InChIKey is NWLAQVPLGMABHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14-7-3-6-12(14)9-19-13(16)10-4-2-5-11(8-10)15(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate?
[(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate has a molecular weight of 264.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate is sourced from PubChem (CID 73356479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).