methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate

C12H16FNO2 — CID 87627849

IUPACmethyl 3-[benzyl(methyl)amino]-2-fluoropropanoate
SMILESCOC(=O)C(F)CN(C)Cc1ccccc1
InChIInChI=1S/C12H16FNO2/c1-14(9-11(13)12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyXMLVSLFUMUQIEX-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.63
Rot. Bonds5

About methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate

methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate (PubChem CID 87627849) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(methyl)amino]-2-fluoropropanoate
PubChem CID87627849
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namemethyl 3-[benzyl(methyl)amino]-2-fluoropropanoate
SMILESCOC(=O)C(F)CN(C)Cc1ccccc1
InChIInChI=1S/C12H16FNO2/c1-14(9-11(13)12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyXMLVSLFUMUQIEX-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
N-(3-Methoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alanine methyl ester
CID 12405801
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Methyl 3-(N-benzylamino)propionate
CID 423871
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
Ammonium, benzyltriethyl-, bicarbonate
CID 29687
1-Benzylazetidine-3-carboxylic acid
CID 3161318
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
Diethyl benzyliminodiacetate
CID 5235503
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate?
The IUPAC name of methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate (CID 87627849) is methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate is COC(=O)C(F)CN(C)Cc1ccccc1.
What is the InChIKey of methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate?
The InChIKey is XMLVSLFUMUQIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-14(9-11(13)12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate?
methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate has a molecular weight of 225.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(methyl)amino]-2-fluoropropanoate is sourced from PubChem (CID 87627849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).