[(3S)-4-methylidenepyrrolidin-3-yl] benzoate

C12H13NO2 — CID 139325279

IUPAC[(3S)-4-methylidenepyrrolidin-3-yl] benzoate
SMILESC=C1CNC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-9-7-13-8-11(9)15-12(14)10-5-3-2-4-6-10/h2-6,11,13H,1,7-8H2/t11-/m1/s1
InChIKeyZRKDIHJSWFCWMB-LLVKDONJSA-N
MW203.24 g/mol
LogP1.37
Rot. Bonds2

About [(3S)-4-methylidenepyrrolidin-3-yl] benzoate

[(3S)-4-methylidenepyrrolidin-3-yl] benzoate (PubChem CID 139325279) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(3S)-4-methylidenepyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S)-4-methylidenepyrrolidin-3-yl] benzoate
PubChem CID139325279
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name[(3S)-4-methylidenepyrrolidin-3-yl] benzoate
SMILESC=C1CNC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-9-7-13-8-11(9)15-12(14)10-5-3-2-4-6-10/h2-6,11,13H,1,7-8H2/t11-/m1/s1
InChIKeyZRKDIHJSWFCWMB-LLVKDONJSA-N
XLogP1.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate
CID 11005266
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
CID 102203539
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate
CID 10907120
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
(4-methoxycyclohexyl) benzoate
CID 101493670

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-methylidenepyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S)-4-methylidenepyrrolidin-3-yl] benzoate (CID 139325279) is [(3S)-4-methylidenepyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S)-4-methylidenepyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S)-4-methylidenepyrrolidin-3-yl] benzoate is C=C1CNC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S)-4-methylidenepyrrolidin-3-yl] benzoate?
The InChIKey is ZRKDIHJSWFCWMB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-7-13-8-11(9)15-12(14)10-5-3-2-4-6-10/h2-6,11,13H,1,7-8H2/t11-/m1/s1.
What are the key properties of [(3S)-4-methylidenepyrrolidin-3-yl] benzoate?
[(3S)-4-methylidenepyrrolidin-3-yl] benzoate has a molecular weight of 203.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-methylidenepyrrolidin-3-yl] benzoate is sourced from PubChem (CID 139325279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).