methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate

C14H17F2NO3 — CID 112730646

IUPACmethyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccccc2OC(F)F)C1
InChIInChI=1S/C14H17F2NO3/c1-19-13(18)11-6-7-17(9-11)8-10-4-2-3-5-12(10)20-14(15)16/h2-5,11,14H,6-9H2,1H3
InChIKeyQZLCFSDJDUCAQR-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.28
Rot. Bonds5

About methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate

methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 112730646) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
PubChem CID112730646
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccccc2OC(F)F)C1
InChIInChI=1S/C14H17F2NO3/c1-19-13(18)11-6-7-17(9-11)8-10-4-2-3-5-12(10)20-14(15)16/h2-5,11,14H,6-9H2,1H3
InChIKeyQZLCFSDJDUCAQR-UHFFFAOYSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
1-[[2-(difluoromethoxy)phenyl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56822095
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121437
2-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]acetic acid
CID 62688742
(3R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]pyrrolidine-3-carboxamide
CID 97252909
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
1-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N-methylmethanamine
CID 61206348
methyl (3R)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 142605385
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate (CID 112730646) is methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2ccccc2OC(F)F)C1.
What is the InChIKey of methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is QZLCFSDJDUCAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-19-13(18)11-6-7-17(9-11)8-10-4-2-3-5-12(10)20-14(15)16/h2-5,11,14H,6-9H2,1H3.
What are the key properties of methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112730646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).