(3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium

C8H17NO — CID 88578425

IUPAC(3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium
SMILES[CH2-][NH+]1C[C@@H](C)[C@H](OCC)C1
InChIInChI=1S/C8H17NO/c1-4-10-8-6-9(3)5-7(8)2/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeySHBYRXDRPNLYCF-HTQZYQBOSA-N
MW143.23 g/mol
LogP-0.28
Rot. Bonds2

About (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium

(3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium (PubChem CID 88578425) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name(3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium
PubChem CID88578425
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name(3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium
SMILES[CH2-][NH+]1C[C@@H](C)[C@H](OCC)C1
InChIInChI=1S/C8H17NO/c1-4-10-8-6-9(3)5-7(8)2/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeySHBYRXDRPNLYCF-HTQZYQBOSA-N
XLogP-0.28
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium?
The IUPAC name of (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium (CID 88578425) is (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium.
What is the SMILES notation for (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium?
The canonical SMILES for (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium is [CH2-][NH+]1C[C@@H](C)[C@H](OCC)C1.
What is the InChIKey of (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium?
The InChIKey is SHBYRXDRPNLYCF-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H17NO/c1-4-10-8-6-9(3)5-7(8)2/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium?
(3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium has a molecular weight of 143.23 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethoxy-1-methanidyl-4-methylpyrrolidin-1-ium is sourced from PubChem (CID 88578425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).