methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H18BrFN2O4 — CID 166544611

IUPACmethyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ncc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrFN2O4/c1-14(2,3)22-13(20)18-11(12(19)21-4)6-10-9(16)5-8(15)7-17-10/h5,7,11H,6H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyIMALZAKWHUYNAS-NSHDSACASA-N
MW377.21 g/mol
LogP2.59
Rot. Bonds4

About methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166544611) has the molecular formula C14H18BrFN2O4 and a molecular weight of 377.21 g/mol. Its IUPAC name is methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID166544611
Molecular FormulaC14H18BrFN2O4
Molecular Weight377.21 g/mol
Exact Mass376.04
IUPAC Namemethyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ncc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrFN2O4/c1-14(2,3)22-13(20)18-11(12(19)21-4)6-10-9(16)5-8(15)7-17-10/h5,7,11H,6H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyIMALZAKWHUYNAS-NSHDSACASA-N
XLogP2.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl 3-(4-fluoro-2,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599431
methyl (2S)-3-(3-bromo-4-fluoro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104068
methyl (2S)-3-[3-bromo-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156678912
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178034507
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123373152
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl 3-(2-fluoro-4-hydroxy-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167089524
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166544611) is methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ncc(Br)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IMALZAKWHUYNAS-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrFN2O4/c1-14(2,3)22-13(20)18-11(12(19)21-4)6-10-9(16)5-8(15)7-17-10/h5,7,11H,6H2,1-4H3,(H,18,20)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 377.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166544611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).