(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol

C16H24FNO3 — CID 70319477

IUPAC(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol
SMILESCC(C)(O)OCC[C@@H]1[C@@H](O)[C@@H](F)CN1Cc1ccccc1
InChIInChI=1S/C16H24FNO3/c1-16(2,20)21-9-8-14-15(19)13(17)11-18(14)10-12-6-4-3-5-7-12/h3-7,13-15,19-20H,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyDQNPYLBTTZCFCR-ZNMIVQPWSA-N
MW297.37 g/mol
LogP1.70
Rot. Bonds6

About (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol

(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol (PubChem CID 70319477) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol
PubChem CID70319477
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol
SMILESCC(C)(O)OCC[C@@H]1[C@@H](O)[C@@H](F)CN1Cc1ccccc1
InChIInChI=1S/C16H24FNO3/c1-16(2,20)21-9-8-14-15(19)13(17)11-18(14)10-12-6-4-3-5-7-12/h3-7,13-15,19-20H,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyDQNPYLBTTZCFCR-ZNMIVQPWSA-N
XLogP1.70
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol (CID 70319477) is (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol is CC(C)(O)OCC[C@@H]1[C@@H](O)[C@@H](F)CN1Cc1ccccc1.
What is the InChIKey of (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol?
The InChIKey is DQNPYLBTTZCFCR-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-16(2,20)21-9-8-14-15(19)13(17)11-18(14)10-12-6-4-3-5-7-12/h3-7,13-15,19-20H,8-11H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol?
(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol has a molecular weight of 297.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 70319477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).