methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate

C16H13F3N2O3 — CID 99630876

IUPACmethyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cncc(F)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H13F3N2O3/c1-24-15(22)6-14(12-3-2-10(17)5-13(12)19)21-16(23)9-4-11(18)8-20-7-9/h2-5,7-8,14H,6H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyBOEHCONPNDNXOQ-AWEZNQCLSA-N
MW338.29 g/mol
LogP2.53
Rot. Bonds5

About methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate

methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate (PubChem CID 99630876) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate
PubChem CID99630876
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cncc(F)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H13F3N2O3/c1-24-15(22)6-14(12-3-2-10(17)5-13(12)19)21-16(23)9-4-11(18)8-20-7-9/h2-5,7-8,14H,6H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyBOEHCONPNDNXOQ-AWEZNQCLSA-N
XLogP2.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(2,4-difluorophenyl)-2-[(5-fluoropyridine-3-carbonyl)amino]acetate
CID 97084431
methyl 3-[(5-fluoropyridine-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
CID 146127175
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235593
methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate
CID 99848117
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
3-(2,4-difluorophenyl)-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 154795855
3-(4-tert-butylphenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoic acid
CID 120520504
methyl 3-[(5-fluoropyridine-3-carbonyl)amino]propanoate
CID 115694530
N-butan-2-yl-5-fluoropyridine-3-carboxamide
CID 115694418
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate?
The IUPAC name of methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate (CID 99630876) is methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate is COC(=O)C[C@H](NC(=O)c1cncc(F)c1)c1ccc(F)cc1F.
What is the InChIKey of methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate?
The InChIKey is BOEHCONPNDNXOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-24-15(22)6-14(12-3-2-10(17)5-13(12)19)21-16(23)9-4-11(18)8-20-7-9/h2-5,7-8,14H,6H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate?
methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate has a molecular weight of 338.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 99630876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).