methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

C14H17ClFNO2 — CID 103887264

IUPACmethyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(Cl)ccc2F)CC1C
InChIInChI=1S/C14H17ClFNO2/c1-9-6-17(8-12(9)14(18)19-2)7-10-5-11(15)3-4-13(10)16/h3-5,9,12H,6-8H2,1-2H3
InChIKeyVETMYPQUOZLKBF-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.72
Rot. Bonds3

About methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 103887264) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID103887264
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Namemethyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(Cl)ccc2F)CC1C
InChIInChI=1S/C14H17ClFNO2/c1-9-6-17(8-12(9)14(18)19-2)7-10-5-11(15)3-4-13(10)16/h3-5,9,12H,6-8H2,1-2H3
InChIKeyVETMYPQUOZLKBF-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203
methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 107113533
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 106270378
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114485238
methyl 1-(furan-3-ylmethyl)-4-methylpyrrolidine-3-carboxylate
CID 83082533
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
1-[(5-chloro-2-fluorophenyl)methyl]azetidin-3-amine
CID 114857925
1-[(5-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531144
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (CID 103887264) is methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2cc(Cl)ccc2F)CC1C.
What is the InChIKey of methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is VETMYPQUOZLKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-9-6-17(8-12(9)14(18)19-2)7-10-5-11(15)3-4-13(10)16/h3-5,9,12H,6-8H2,1-2H3.
What are the key properties of methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 285.75 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 103887264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).