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

C15H18ClFN2O2 — CID 161002069

IUPACmethyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F
InChIInChI=1S/C15H18ClFN2O2/c1-21-14(20)13-9-4-2-8(3-5-9)10(13)6-12-11(17)7-18-15(16)19-12/h7-10,13H,2-6H2,1H3/t8?,9?,10-,13-/m0/s1
InChIKeyTVZZEVUJYYEJNO-GPCLJDEGSA-N
MW312.77 g/mol
LogP3.04
Rot. Bonds3

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

methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 161002069) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID161002069
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Namemethyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F
InChIInChI=1S/C15H18ClFN2O2/c1-21-14(20)13-9-4-2-8(3-5-9)10(13)6-12-11(17)7-18-15(16)19-12/h7-10,13H,2-6H2,1H3/t8?,9?,10-,13-/m0/s1
InChIKeyTVZZEVUJYYEJNO-GPCLJDEGSA-N
XLogP3.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 161002069) is methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)ncc1F.
What is the InChIKey of methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is TVZZEVUJYYEJNO-GPCLJDEGSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-21-14(20)13-9-4-2-8(3-5-9)10(13)6-12-11(17)7-18-15(16)19-12/h7-10,13H,2-6H2,1H3/t8?,9?,10-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 312.77 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 161002069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).