[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine

C11H22N2O — CID 177217439

IUPAC[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine
SMILESCCOC[C@]12CCCN1[C@H](CN)CC2
InChIInChI=1S/C11H22N2O/c1-2-14-9-11-5-3-7-13(11)10(8-12)4-6-11/h10H,2-9,12H2,1H3/t10-,11+/m0/s1
InChIKeyWBRRSUJUHSRWCM-WDEREUQCSA-N
MW198.31 g/mol
LogP0.98
Rot. Bonds4

About [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine

[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine (PubChem CID 177217439) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine
PubChem CID177217439
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine
SMILESCCOC[C@]12CCCN1[C@H](CN)CC2
InChIInChI=1S/C11H22N2O/c1-2-14-9-11-5-3-7-13(11)10(8-12)4-6-11/h10H,2-9,12H2,1H3/t10-,11+/m0/s1
InChIKeyWBRRSUJUHSRWCM-WDEREUQCSA-N
XLogP0.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine?
The IUPAC name of [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine (CID 177217439) is [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine.
What is the SMILES notation for [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine?
The canonical SMILES for [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine is CCOC[C@]12CCCN1[C@H](CN)CC2.
What is the InChIKey of [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine?
The InChIKey is WBRRSUJUHSRWCM-WDEREUQCSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-14-9-11-5-3-7-13(11)10(8-12)4-6-11/h10H,2-9,12H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine?
[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine has a molecular weight of 198.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine is sourced from PubChem (CID 177217439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).