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

C15H17FN2O2 — CID 103911994

IUPACmethyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cccc(C#N)c1F
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)13-7-2-3-8-18(13)10-12-6-4-5-11(9-17)14(12)16/h4-6,13H,2-3,7-8,10H2,1H3
InChIKeyDSKIBBRCRDULKD-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.22
Rot. Bonds3

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

methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate (PubChem CID 103911994) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
PubChem CID103911994
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cccc(C#N)c1F
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)13-7-2-3-8-18(13)10-12-6-4-5-11(9-17)14(12)16/h4-6,13H,2-3,7-8,10H2,1H3
InChIKeyDSKIBBRCRDULKD-UHFFFAOYSA-N
XLogP2.22
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485
2-fluoro-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103886136
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
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-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate
CID 75428183

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate (CID 103911994) is methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1cccc(C#N)c1F.
What is the InChIKey of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate?
The InChIKey is DSKIBBRCRDULKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-20-15(19)13-7-2-3-8-18(13)10-12-6-4-5-11(9-17)14(12)16/h4-6,13H,2-3,7-8,10H2,1H3.
What are the key properties of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate?
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.22, 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]piperidine-2-carboxylate is sourced from PubChem (CID 103911994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).