methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate

C13H17ClFNO2 — CID 90393866

IUPACmethyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)Cc1cc(F)c(Cl)cc1C
InChIInChI=1S/C13H17ClFNO2/c1-8-5-11(14)12(15)6-10(8)7-16(3)9(2)13(17)18-4/h5-6,9H,7H2,1-4H3/t9-/m0/s1
InChIKeyDOCHRGUMNMZHPO-VIFPVBQESA-N
MW273.74 g/mol
LogP2.78
Rot. Bonds4

About methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate

methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate (PubChem CID 90393866) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate
PubChem CID90393866
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Namemethyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)Cc1cc(F)c(Cl)cc1C
InChIInChI=1S/C13H17ClFNO2/c1-8-5-11(14)12(15)6-10(8)7-16(3)9(2)13(17)18-4/h5-6,9H,7H2,1-4H3/t9-/m0/s1
InChIKeyDOCHRGUMNMZHPO-VIFPVBQESA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
CID 148613290
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84777598
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116851552
methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate
CID 59369386
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]hydroxylamine
CID 84771311
methyl 2-(4-chloro-N-(4-chloro-2-methylphenyl)-2-methylanilino)propanoate
CID 158906042
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 115192854
N-(5-chloro-2-methylphenyl)-2-[(2,4-difluorophenyl)methyl-methylamino]propanamide
CID 24664454

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate (CID 90393866) is methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate is COC(=O)[C@H](C)N(C)Cc1cc(F)c(Cl)cc1C.
What is the InChIKey of methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate?
The InChIKey is DOCHRGUMNMZHPO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-8-5-11(14)12(15)6-10(8)7-16(3)9(2)13(17)18-4/h5-6,9H,7H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate?
methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate has a molecular weight of 273.74 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 90393866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).