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

C14H16ClFN2O2 — CID 159255632

IUPAC(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F
InChIInChI=1S/C14H16ClFN2O2/c15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20/h6-9,12H,1-5H2,(H,19,20)/t7?,8?,9-,12-/m0/s1
InChIKeySOZQBUCAFOZSGT-RMVUORRVSA-N
MW298.75 g/mol
LogP2.95
Rot. Bonds3

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

(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159255632) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID159255632
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F
InChIInChI=1S/C14H16ClFN2O2/c15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20/h6-9,12H,1-5H2,(H,19,20)/t7?,8?,9-,12-/m0/s1
InChIKeySOZQBUCAFOZSGT-RMVUORRVSA-N
XLogP2.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159255632) is (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F.
What is the InChIKey of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SOZQBUCAFOZSGT-RMVUORRVSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20/h6-9,12H,1-5H2,(H,19,20)/t7?,8?,9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 298.75 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159255632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).