(3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol

C8H16N2O2 — CID 126678732

IUPAC(3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol
SMILES[H]/N=C(\C)N1C[C@H](OC)[C@](C)(O)C1
InChIInChI=1S/C8H16N2O2/c1-6(9)10-4-7(12-3)8(2,11)5-10/h7,9,11H,4-5H2,1-3H3/b9-6+/t7-,8+/m0/s1
InChIKeyAHMTWQPVKQWONP-HNEQRXQUSA-N
MW172.23 g/mol
LogP0.07
Rot. Bonds1

About (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol

(3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol (PubChem CID 126678732) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol
PubChem CID126678732
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol
SMILES[H]/N=C(\C)N1C[C@H](OC)[C@](C)(O)C1
InChIInChI=1S/C8H16N2O2/c1-6(9)10-4-7(12-3)8(2,11)5-10/h7,9,11H,4-5H2,1-3H3/b9-6+/t7-,8+/m0/s1
InChIKeyAHMTWQPVKQWONP-HNEQRXQUSA-N
XLogP0.07
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.07
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 (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol (CID 126678732) is (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol is [H]/N=C(\C)N1C[C@H](OC)[C@](C)(O)C1.
What is the InChIKey of (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol?
The InChIKey is AHMTWQPVKQWONP-HNEQRXQUSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(9)10-4-7(12-3)8(2,11)5-10/h7,9,11H,4-5H2,1-3H3/b9-6+/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol?
(3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol has a molecular weight of 172.23 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 126678732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).