(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C13H15ClFN3O2 — CID 118085232

IUPAC(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H15ClFN3O2/c14-13-16-5-8(15)11(18-13)17-10-7-3-1-6(2-4-7)9(10)12(19)20/h5-7,9-10H,1-4H2,(H,19,20)(H,16,17,18)/t6?,7?,9-,10-/m0/s1
InChIKeyYNPOJCDFHNIIJK-SZLYAYFLSA-N
MW299.73 g/mol
LogP2.57
Rot. Bonds3

About (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 118085232) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID118085232
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H15ClFN3O2/c14-13-16-5-8(15)11(18-13)17-10-7-3-1-6(2-4-7)9(10)12(19)20/h5-7,9-10H,1-4H2,(H,19,20)(H,16,17,18)/t6?,7?,9-,10-/m0/s1
InChIKeyYNPOJCDFHNIIJK-SZLYAYFLSA-N
XLogP2.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 118085232) is (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is YNPOJCDFHNIIJK-SZLYAYFLSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c14-13-16-5-8(15)11(18-13)17-10-7-3-1-6(2-4-7)9(10)12(19)20/h5-7,9-10H,1-4H2,(H,19,20)(H,16,17,18)/t6?,7?,9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 118085232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).