lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide

C30H37Cl2F2LiN4O5 — CID 159255629

IUPAClithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide
SMILESCCOC(=O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.[Li+].[OH-]
InChIInChI=1S/C16H20ClFN2O2.C14H16ClFN2O2.Li.H2O/c1-2-22-15(21)14-10-5-3-9(4-6-10)11(14)7-13-12(18)8-19-16(17)20-13;15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20;;/h8-11,14H,2-7H2,1H3;6-9,12H,1-5H2,(H,19,20);;1H2/q;;+1;/p-1/t9?,10?,11?,14-;7?,8?,9?,12-;;/m00../s1
InChIKeyKVVYVAMBMAKGDP-UXOTZBRSSA-M
MW649.49 g/mol
LogP3.20
Rot. Bonds7

About lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide

lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide (PubChem CID 159255629) has the molecular formula C30H37Cl2F2LiN4O5 and a molecular weight of 649.49 g/mol. Its IUPAC name is lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide
PubChem CID159255629
Molecular FormulaC30H37Cl2F2LiN4O5
Molecular Weight649.49 g/mol
Exact Mass648.23
IUPAC Namelithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide
SMILESCCOC(=O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.[Li+].[OH-]
InChIInChI=1S/C16H20ClFN2O2.C14H16ClFN2O2.Li.H2O/c1-2-22-15(21)14-10-5-3-9(4-6-10)11(14)7-13-12(18)8-19-16(17)20-13;15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20;;/h8-11,14H,2-7H2,1H3;6-9,12H,1-5H2,(H,19,20);;1H2/q;;+1;/p-1/t9?,10?,11?,14-;7?,8?,9?,12-;;/m00../s1
InChIKeyKVVYVAMBMAKGDP-UXOTZBRSSA-M
XLogP3.20
TPSA145.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide?
The IUPAC name of lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide (CID 159255629) is lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide.
What is the SMILES notation for lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide?
The canonical SMILES for lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide is CCOC(=O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide?
The InChIKey is KVVYVAMBMAKGDP-UXOTZBRSSA-M. The full InChI is InChI=1S/C16H20ClFN2O2.C14H16ClFN2O2.Li.H2O/c1-2-22-15(21)14-10-5-3-9(4-6-10)11(14)7-13-12(18)8-19-16(17)20-13;15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20;;/h8-11,14H,2-7H2,1H3;6-9,12H,1-5H2,(H,19,20);;1H2/q;;+1;/p-1/t9?,10?,11?,14-;7?,8?,9?,12-;;/m00../s1.
What are the key properties of lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide?
lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide has a molecular weight of 649.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide is sourced from PubChem (CID 159255629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).