(3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol

C7H14N2O2 — CID 147667844

IUPAC(3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol
SMILESC/N=C/N1C[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C7H14N2O2/c1-8-5-9-3-6(10)7(4-9)11-2/h5-7,10H,3-4H2,1-2H3/b8-5+/t6-,7-/m1/s1
InChIKeyGMQQMNOEIVKXLP-BAMBELOYSA-N
MW158.20 g/mol
LogP-0.66
Rot. Bonds2

About (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol

(3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol (PubChem CID 147667844) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol
PubChem CID147667844
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name(3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol
SMILESC/N=C/N1C[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C7H14N2O2/c1-8-5-9-3-6(10)7(4-9)11-2/h5-7,10H,3-4H2,1-2H3/b8-5+/t6-,7-/m1/s1
InChIKeyGMQQMNOEIVKXLP-BAMBELOYSA-N
XLogP-0.66
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
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,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol (CID 147667844) is (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol is C/N=C/N1C[C@@H](O)[C@H](OC)C1.
What is the InChIKey of (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol?
The InChIKey is GMQQMNOEIVKXLP-BAMBELOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-8-5-9-3-6(10)7(4-9)11-2/h5-7,10H,3-4H2,1-2H3/b8-5+/t6-,7-/m1/s1.
What are the key properties of (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol?
(3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol has a molecular weight of 158.20 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methoxy-1-(methyliminomethyl)pyrrolidin-3-ol is sourced from PubChem (CID 147667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).