methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate

C10H14FN3O2 — CID 97326057

IUPACmethyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)c1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyGLIIOTZDXPZCQL-ZETCQYMHSA-N
MW227.24 g/mol
LogP0.86
Rot. Bonds4

About methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate

methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate (PubChem CID 97326057) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
PubChem CID97326057
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Namemethyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)c1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyGLIIOTZDXPZCQL-ZETCQYMHSA-N
XLogP0.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(pyrimidin-2-yl)acetate
CID 12420762
Methyl 2-(5-bromopyrimidin-2-yl)-2-methylpropanoate
CID 89696283
Methyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 70701064
methyl (2S)-3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanoate
CID 97605140
Ethyl 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylbutanoate
CID 121518441
(2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-N,2-dimethylpropanamide
CID 164629261
(5-Fluoropyrimidin-2-yl)acetic acid
CID 57345839
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-methylbutanoate
CID 57818419
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-methylpropyl carbonate
CID 57818425
2,2-dimethylpropionic Acid 4-(dimethylamino-methyleneamino)-5-fluoro-pyrimidin-2-yloxymethyl Ester
CID 57818450
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] methyl carbonate
CID 57818618
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-methylpropanoate
CID 57818638

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate (CID 97326057) is methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C)c1ncc(F)cn1.
What is the InChIKey of methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The InChIKey is GLIIOTZDXPZCQL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate has a molecular weight of 227.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 97326057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).