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

C14H20FNO2 — CID 81365512

IUPACmethyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-9(14(17)18-4)10(2)16-11(3)12-6-5-7-13(15)8-12/h5-11,16H,1-4H3/t9?,10?,11-/m0/s1
InChIKeyREIVLQKVQYBLSV-ILDUYXDCSA-N
MW253.32 g/mol
LogP2.67
Rot. Bonds5

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

methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate (PubChem CID 81365512) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate
PubChem CID81365512
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-9(14(17)18-4)10(2)16-11(3)12-6-5-7-13(15)8-12/h5-11,16H,1-4H3/t9?,10?,11-/m0/s1
InChIKeyREIVLQKVQYBLSV-ILDUYXDCSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
N-[1-(3-fluorophenyl)ethyl]-3-methoxybutan-2-amine
CID 115704684
2-[1-(3-fluorophenyl)ethylamino]propanamide
CID 43400981
methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 81404347
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
methyl 2-aminooxy-2-(3-fluorophenyl)acetate
CID 105451939
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
CID 103245889
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanamide
CID 81365724
ethane;N-[1-(3-fluorophenyl)ethyl]propan-2-amine
CID 170709234
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365596
(2R)-2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81364932

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate (CID 81365512) is methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate is COC(=O)C(C)C(C)N[C@@H](C)c1cccc(F)c1.
What is the InChIKey of methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate?
The InChIKey is REIVLQKVQYBLSV-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(14(17)18-4)10(2)16-11(3)12-6-5-7-13(15)8-12/h5-11,16H,1-4H3/t9?,10?,11-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate?
methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate has a molecular weight of 253.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate is sourced from PubChem (CID 81365512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).