(2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C14H16ClFN2O2 — CID 86707202

IUPAC(2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ccc1F
InChIInChI=1S/C14H16ClFN2O2/c15-10-6-5-9(16)13(17-10)18-12-8-3-1-7(2-4-8)11(12)14(19)20/h5-8,11-12H,1-4H2,(H,17,18)(H,19,20)/t7?,8?,11-,12-/m0/s1
InChIKeyNFMUONHSQACJBU-KBOCCFJNSA-N
MW298.75 g/mol
LogP3.18
Rot. Bonds3

About (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 86707202) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID86707202
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name(2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ccc1F
InChIInChI=1S/C14H16ClFN2O2/c15-10-6-5-9(16)13(17-10)18-12-8-3-1-7(2-4-8)11(12)14(19)20/h5-8,11-12H,1-4H2,(H,17,18)(H,19,20)/t7?,8?,11-,12-/m0/s1
InChIKeyNFMUONHSQACJBU-KBOCCFJNSA-N
XLogP3.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 86707202) is (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ccc1F.
What is the InChIKey of (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NFMUONHSQACJBU-KBOCCFJNSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c15-10-6-5-9(16)13(17-10)18-12-8-3-1-7(2-4-8)11(12)14(19)20/h5-8,11-12H,1-4H2,(H,17,18)(H,19,20)/t7?,8?,11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 298.75 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 86707202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).