(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

C12H18FN3O — CID 146550172

IUPAC(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1C[C@@H](N)[C@H](c2ccnc(F)c2)C1
InChIInChI=1S/C12H18FN3O/c1-17-5-4-16-7-10(11(14)8-16)9-2-3-15-12(13)6-9/h2-3,6,10-11H,4-5,7-8,14H2,1H3/t10-,11+/m0/s1
InChIKeyYEQKFKBJMKLHDN-WDEREUQCSA-N
MW239.29 g/mol
LogP0.59
Rot. Bonds4

About (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (PubChem CID 146550172) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
PubChem CID146550172
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1C[C@@H](N)[C@H](c2ccnc(F)c2)C1
InChIInChI=1S/C12H18FN3O/c1-17-5-4-16-7-10(11(14)8-16)9-2-3-15-12(13)6-9/h2-3,6,10-11H,4-5,7-8,14H2,1H3/t10-,11+/m0/s1
InChIKeyYEQKFKBJMKLHDN-WDEREUQCSA-N
XLogP0.59
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (CID 146550172) is (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is COCCN1C[C@@H](N)[C@H](c2ccnc(F)c2)C1.
What is the InChIKey of (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The InChIKey is YEQKFKBJMKLHDN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-17-5-4-16-7-10(11(14)8-16)9-2-3-15-12(13)6-9/h2-3,6,10-11H,4-5,7-8,14H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine has a molecular weight of 239.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is sourced from PubChem (CID 146550172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).