methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate

C11H13ClFNO2 — CID 104979957

IUPACmethyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-7(11(15)16-2)14-6-8-3-4-9(12)5-10(8)13/h3-5,7,14H,6H2,1-2H3/t7-/m0/s1
InChIKeyJRSYVYRPNSFKLD-ZETCQYMHSA-N
MW245.68 g/mol
LogP2.13
Rot. Bonds4

About methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate

methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate (PubChem CID 104979957) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
PubChem CID104979957
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Namemethyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-7(11(15)16-2)14-6-8-3-4-9(12)5-10(8)13/h3-5,7,14H,6H2,1-2H3/t7-/m0/s1
InChIKeyJRSYVYRPNSFKLD-ZETCQYMHSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
2-[(2-bromo-4-chlorophenyl)methylamino]propanamide
CID 81495277
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
N-carbamoyl-2-[(2,4-difluorophenyl)methylamino]propanamide
CID 55037642
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
methyl 2-[[2-(4-chloro-2-methylphenyl)acetyl]amino]propanoate
CID 22104881
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate (CID 104979957) is methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate is COC(=O)[C@H](C)NCc1ccc(Cl)cc1F.
What is the InChIKey of methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate?
The InChIKey is JRSYVYRPNSFKLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-7(11(15)16-2)14-6-8-3-4-9(12)5-10(8)13/h3-5,7,14H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate?
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate has a molecular weight of 245.68 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 104979957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).