methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate

C17H17FN2O3 — CID 84595551

IUPACmethyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1ccncc1F
InChIInChI=1S/C17H17FN2O3/c1-12(17(22)23-2)20(11-13-6-4-3-5-7-13)16(21)14-8-9-19-10-15(14)18/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyRRFVVMDPZQNSEF-LBPRGKRZSA-N
MW316.33 g/mol
LogP2.42
Rot. Bonds5

About methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate

methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate (PubChem CID 84595551) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate
PubChem CID84595551
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1ccncc1F
InChIInChI=1S/C17H17FN2O3/c1-12(17(22)23-2)20(11-13-6-4-3-5-7-13)16(21)14-8-9-19-10-15(14)18/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyRRFVVMDPZQNSEF-LBPRGKRZSA-N
XLogP2.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[benzyl(pyrazine-2-carbonyl)amino]propanoate
CID 119052947
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 113240917
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
3-fluoro-N-(3-phenylbutyl)pyridine-4-carboxamide
CID 115646100
N-(1-cyclopropylethyl)-3-fluoro-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 115645950
methyl 2-chloro-3-[(3-fluoropyridine-4-carbonyl)amino]propanoate
CID 103492743
N-[[3-(aminomethyl)phenyl]methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949261
methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate
CID 10499615
benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid
CID 66717061

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate (CID 84595551) is methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate is COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1ccncc1F.
What is the InChIKey of methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate?
The InChIKey is RRFVVMDPZQNSEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-12(17(22)23-2)20(11-13-6-4-3-5-7-13)16(21)14-8-9-19-10-15(14)18/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate?
methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate has a molecular weight of 316.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate is sourced from PubChem (CID 84595551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).