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

C15H17FN2O2 — CID 103912126

IUPACmethyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)13-6-3-7-18(10-13)9-12-5-2-4-11(8-17)14(12)16/h2,4-5,13H,3,6-7,9-10H2,1H3
InChIKeyPFMDBOHPFNFGEK-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.08
Rot. Bonds3

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

methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 103912126) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID103912126
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)13-6-3-7-18(10-13)9-12-5-2-4-11(8-17)14(12)16/h2,4-5,13H,3,6-7,9-10H2,1H3
InChIKeyPFMDBOHPFNFGEK-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 115537508
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
methyl 2-[4-[(3-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 103886154
2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
CID 95550185
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate (CID 103912126) is methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2cccc(C#N)c2F)C1.
What is the InChIKey of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is PFMDBOHPFNFGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-20-15(19)13-6-3-7-18(10-13)9-12-5-2-4-11(8-17)14(12)16/h2,4-5,13H,3,6-7,9-10H2,1H3.
What are the key properties of methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate?
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.08, 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-3-carboxylate is sourced from PubChem (CID 103912126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).