methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate

C13H18FNO2 — CID 113292653

IUPACmethyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
SMILESCCC(N[C@@H](C)c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C13H18FNO2/c1-4-12(13(16)17-3)15-9(2)10-6-5-7-11(14)8-10/h5-9,12,15H,4H2,1-3H3/t9-,12?/m0/s1
InChIKeyCWCJCUTXLJESFC-QHGLUPRGSA-N
MW239.29 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate

methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate (PubChem CID 113292653) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
PubChem CID113292653
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
SMILESCCC(N[C@@H](C)c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C13H18FNO2/c1-4-12(13(16)17-3)15-9(2)10-6-5-7-11(14)8-10/h5-9,12,15H,4H2,1-3H3/t9-,12?/m0/s1
InChIKeyCWCJCUTXLJESFC-QHGLUPRGSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanamide
CID 81365724
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate
CID 81365512
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
CID 83041436
methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
methyl 2-[1-(5-fluoro-2-methoxyphenyl)ethylamino]butanoate
CID 115282443
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
2-[1-(3-fluorophenyl)ethylamino]propanamide
CID 43400981
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
CID 103245889
methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
CID 103980274
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate?
The IUPAC name of methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate (CID 113292653) is methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate?
The canonical SMILES for methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate is CCC(N[C@@H](C)c1cccc(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate?
The InChIKey is CWCJCUTXLJESFC-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-12(13(16)17-3)15-9(2)10-6-5-7-11(14)8-10/h5-9,12,15H,4H2,1-3H3/t9-,12?/m0/s1.
What are the key properties of methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate?
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate has a molecular weight of 239.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate is sourced from PubChem (CID 113292653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).