methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate

C14H15FN2O2 — CID 103886139

IUPACmethyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cccc(C#N)c1F
InChIInChI=1S/C14H15FN2O2/c1-19-14(18)12-6-3-7-17(12)9-11-5-2-4-10(8-16)13(11)15/h2,4-5,12H,3,6-7,9H2,1H3
InChIKeyQDTOXDIWSRUSKE-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.83
Rot. Bonds3

About methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 103886139) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID103886139
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cccc(C#N)c1F
InChIInChI=1S/C14H15FN2O2/c1-19-14(18)12-6-3-7-17(12)9-11-5-2-4-10(8-16)13(11)15/h2,4-5,12H,3,6-7,9H2,1H3
InChIKeyQDTOXDIWSRUSKE-UHFFFAOYSA-N
XLogP1.83
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide
CID 107118999
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 107118842
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[(2-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 55075318
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
2-fluoro-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103886136

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 103886139) is methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1cccc(C#N)c1F.
What is the InChIKey of methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is QDTOXDIWSRUSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-19-14(18)12-6-3-7-17(12)9-11-5-2-4-10(8-16)13(11)15/h2,4-5,12H,3,6-7,9H2,1H3.
What are the key properties of methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 103886139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).