[(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate

C7H12N2O — CID 147167362

IUPAC[(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate
SMILES[H]/N=C/OC[C@@H]1CCC(=C)N1
InChIInChI=1S/C7H12N2O/c1-6-2-3-7(9-6)4-10-5-8/h5,7-9H,1-4H2/b8-5+/t7-/m0/s1
InChIKeyBXAXCKRDLLLTST-QAZRXNLGSA-N
MW140.19 g/mol
LogP0.88
Rot. Bonds3

About [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate

[(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate (PubChem CID 147167362) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate.

Molecular Properties

Compound Name[(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate
PubChem CID147167362
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name[(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate
SMILES[H]/N=C/OC[C@@H]1CCC(=C)N1
InChIInChI=1S/C7H12N2O/c1-6-2-3-7(9-6)4-10-5-8/h5,7-9H,1-4H2/b8-5+/t7-/m0/s1
InChIKeyBXAXCKRDLLLTST-QAZRXNLGSA-N
XLogP0.88
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate?
The IUPAC name of [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate (CID 147167362) is [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate.
What is the SMILES notation for [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate?
The canonical SMILES for [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate is [H]/N=C/OC[C@@H]1CCC(=C)N1.
What is the InChIKey of [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate?
The InChIKey is BXAXCKRDLLLTST-QAZRXNLGSA-N. The full InChI is InChI=1S/C7H12N2O/c1-6-2-3-7(9-6)4-10-5-8/h5,7-9H,1-4H2/b8-5+/t7-/m0/s1.
What are the key properties of [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate?
[(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate has a molecular weight of 140.19 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methylidenepyrrolidin-2-yl]methyl methanimidate is sourced from PubChem (CID 147167362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).