(3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol

C11H13ClFNO2 — CID 131895100

IUPAC(3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol
SMILESOc1cccc(CN2C[C@@H](O)[C@H](F)C2)c1Cl
InChIInChI=1S/C11H13ClFNO2/c12-11-7(2-1-3-9(11)15)4-14-5-8(13)10(16)6-14/h1-3,8,10,15-16H,4-6H2/t8-,10-/m1/s1
InChIKeyKDYIIVMUUXCXSS-PSASIEDQSA-N
MW245.68 g/mol
LogP1.56
Rot. Bonds2

About (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol

(3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol (PubChem CID 131895100) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol
PubChem CID131895100
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name(3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol
SMILESOc1cccc(CN2C[C@@H](O)[C@H](F)C2)c1Cl
InChIInChI=1S/C11H13ClFNO2/c12-11-7(2-1-3-9(11)15)4-14-5-8(13)10(16)6-14/h1-3,8,10,15-16H,4-6H2/t8-,10-/m1/s1
InChIKeyKDYIIVMUUXCXSS-PSASIEDQSA-N
XLogP1.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol (CID 131895100) is (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol is Oc1cccc(CN2C[C@@H](O)[C@H](F)C2)c1Cl.
What is the InChIKey of (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol?
The InChIKey is KDYIIVMUUXCXSS-PSASIEDQSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c12-11-7(2-1-3-9(11)15)4-14-5-8(13)10(16)6-14/h1-3,8,10,15-16H,4-6H2/t8-,10-/m1/s1.
What are the key properties of (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol?
(3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol has a molecular weight of 245.68 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 131895100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).