methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate

C15H21FN2O2 — CID 107113533

IUPACmethyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc(CN)c2F)CC1C
InChIInChI=1S/C15H21FN2O2/c1-10-7-18(9-13(10)15(19)20-2)8-12-5-3-4-11(6-17)14(12)16/h3-5,10,13H,6-9,17H2,1-2H3
InChIKeyLMCJGYPPSMULMH-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.53
Rot. Bonds4

About methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate

methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 107113533) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID107113533
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Namemethyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc(CN)c2F)CC1C
InChIInChI=1S/C15H21FN2O2/c1-10-7-18(9-13(10)15(19)20-2)8-12-5-3-4-11(6-17)14(12)16/h3-5,10,13H,6-9,17H2,1-2H3
InChIKeyLMCJGYPPSMULMH-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203
methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103887264
methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 106270378
[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methanamine
CID 107113021
methyl 1-(furan-3-ylmethyl)-4-methylpyrrolidine-3-carboxylate
CID 83082533
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114485238
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
(3S,4S)-4-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 128982987
ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 145438173

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate (CID 107113533) is methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2cccc(CN)c2F)CC1C.
What is the InChIKey of methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is LMCJGYPPSMULMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-10-7-18(9-13(10)15(19)20-2)8-12-5-3-4-11(6-17)14(12)16/h3-5,10,13H,6-9,17H2,1-2H3.
What are the key properties of methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 107113533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).