1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole

C13H17NO — CID 125457819

IUPAC1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole
SMILESCn1cccc1[C@@]12CCC3(CC3)C[C@H]1O2
InChIInChI=1S/C13H17NO/c1-14-8-2-3-10(14)13-7-6-12(4-5-12)9-11(13)15-13/h2-3,8,11H,4-7,9H2,1H3/t11-,13+/m1/s1
InChIKeyMLYMZECTXHCHSM-YPMHNXCESA-N
MW203.28 g/mol
LogP2.58
Rot. Bonds1

About 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole

1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole (PubChem CID 125457819) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole.

Molecular Properties

Compound Name1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole
PubChem CID125457819
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole
SMILESCn1cccc1[C@@]12CCC3(CC3)C[C@H]1O2
InChIInChI=1S/C13H17NO/c1-14-8-2-3-10(14)13-7-6-12(4-5-12)9-11(13)15-13/h2-3,8,11H,4-7,9H2,1H3/t11-,13+/m1/s1
InChIKeyMLYMZECTXHCHSM-YPMHNXCESA-N
XLogP2.58
TPSA17.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole?
The IUPAC name of 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole (CID 125457819) is 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole.
What is the SMILES notation for 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole?
The canonical SMILES for 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole is Cn1cccc1[C@@]12CCC3(CC3)C[C@H]1O2.
What is the InChIKey of 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole?
The InChIKey is MLYMZECTXHCHSM-YPMHNXCESA-N. The full InChI is InChI=1S/C13H17NO/c1-14-8-2-3-10(14)13-7-6-12(4-5-12)9-11(13)15-13/h2-3,8,11H,4-7,9H2,1H3/t11-,13+/m1/s1.
What are the key properties of 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole?
1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole has a molecular weight of 203.28 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1S,6R)-spiro[7-oxabicyclo[4.1.0]heptane-4,1'-cyclopropane]-1-yl]pyrrole is sourced from PubChem (CID 125457819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).