ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C15H19ClFN3O2 — CID 118087478

IUPACethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C15H19ClFN3O2/c1-2-22-14(21)11-8-3-5-9(6-4-8)12(11)19-13-10(17)7-18-15(16)20-13/h7-9,11-12H,2-6H2,1H3,(H,18,19,20)/t8?,9?,11?,12-/m0/s1
InChIKeyAAVMXHMOKHFTTF-AGNDBTCWSA-N
MW327.79 g/mol
LogP3.05
Rot. Bonds4

About ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 118087478) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID118087478
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Nameethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C15H19ClFN3O2/c1-2-22-14(21)11-8-3-5-9(6-4-8)12(11)19-13-10(17)7-18-15(16)20-13/h7-9,11-12H,2-6H2,1H3,(H,18,19,20)/t8?,9?,11?,12-/m0/s1
InChIKeyAAVMXHMOKHFTTF-AGNDBTCWSA-N
XLogP3.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 118087478) is ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C2CCC(CC2)[C@@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is AAVMXHMOKHFTTF-AGNDBTCWSA-N. The full InChI is InChI=1S/C15H19ClFN3O2/c1-2-22-14(21)11-8-3-5-9(6-4-8)12(11)19-13-10(17)7-18-15(16)20-13/h7-9,11-12H,2-6H2,1H3,(H,18,19,20)/t8?,9?,11?,12-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 327.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 118087478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).