1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine

C8H18N2O2 — CID 166901738

IUPAC1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine
SMILESCO[C@H]1CN(C(C)N)C[C@H]1OC
InChIInChI=1S/C8H18N2O2/c1-6(9)10-4-7(11-2)8(5-10)12-3/h6-8H,4-5,9H2,1-3H3/t6?,7-,8+
InChIKeyFSEPFDCXBVTZTR-IEESLHIDSA-N
MW174.24 g/mol
LogP-0.36
Rot. Bonds3

About 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine

1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine (PubChem CID 166901738) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine
PubChem CID166901738
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine
SMILESCO[C@H]1CN(C(C)N)C[C@H]1OC
InChIInChI=1S/C8H18N2O2/c1-6(9)10-4-7(11-2)8(5-10)12-3/h6-8H,4-5,9H2,1-3H3/t6?,7-,8+
InChIKeyFSEPFDCXBVTZTR-IEESLHIDSA-N
XLogP-0.36
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine?
The IUPAC name of 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine (CID 166901738) is 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine.
What is the SMILES notation for 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine?
The canonical SMILES for 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine is CO[C@H]1CN(C(C)N)C[C@H]1OC.
What is the InChIKey of 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine?
The InChIKey is FSEPFDCXBVTZTR-IEESLHIDSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-6(9)10-4-7(11-2)8(5-10)12-3/h6-8H,4-5,9H2,1-3H3/t6?,7-,8+.
What are the key properties of 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine?
1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine has a molecular weight of 174.24 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 166901738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).