methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate

C16H15ClF2N2O2 — CID 95249859

IUPACmethyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(NCc1cccnc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C16H15ClF2N2O2/c1-16(15(22)23-2,12-8-11(18)5-6-13(12)19)21-9-10-4-3-7-20-14(10)17/h3-8,21H,9H2,1-2H3/t16-/m0/s1
InChIKeyIBLLJVLOUCNUBW-INIZCTEOSA-N
MW340.76 g/mol
LogP3.19
Rot. Bonds5

About methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate

methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate (PubChem CID 95249859) has the molecular formula C16H15ClF2N2O2 and a molecular weight of 340.76 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate
PubChem CID95249859
Molecular FormulaC16H15ClF2N2O2
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Namemethyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(NCc1cccnc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C16H15ClF2N2O2/c1-16(15(22)23-2,12-8-11(18)5-6-13(12)19)21-9-10-4-3-7-20-14(10)17/h3-8,21H,9H2,1-2H3/t16-/m0/s1
InChIKeyIBLLJVLOUCNUBW-INIZCTEOSA-N
XLogP3.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate
CID 52873787
methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate
CID 95148207
methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 82956328
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate
CID 95278682
methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate
CID 95154190
methyl 2-(2,4-difluorophenyl)-2-(methylamino)propanoate
CID 60787394
methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239153
methyl 2-(2-fluorophenyl)-2-(propylamino)propanoate
CID 60796122
methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
methyl 2-(ethylamino)-2-(3-fluorophenyl)propanoate
CID 60788040
methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 82967568
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate (CID 95249859) is methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate is COC(=O)[C@@](C)(NCc1cccnc1Cl)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
The InChIKey is IBLLJVLOUCNUBW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15ClF2N2O2/c1-16(15(22)23-2,12-8-11(18)5-6-13(12)19)21-9-10-4-3-7-20-14(10)17/h3-8,21H,9H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate has a molecular weight of 340.76 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate is sourced from PubChem (CID 95249859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).