methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate

C15H17FN2O2 — CID 129397792

IUPACmethyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)8-14-3-2-6-18(14)10-12-7-13(16)5-4-11(12)9-17/h4-5,7,14H,2-3,6,8,10H2,1H3/t14-/m0/s1
InChIKeyIWAUBSNINGBLJE-AWEZNQCLSA-N
MW276.31 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate

methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate (PubChem CID 129397792) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
PubChem CID129397792
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namemethyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)8-14-3-2-6-18(14)10-12-7-13(16)5-4-11(12)9-17/h4-5,7,14H,2-3,6,8,10H2,1H3/t14-/m0/s1
InChIKeyIWAUBSNINGBLJE-AWEZNQCLSA-N
XLogP2.22
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
4-fluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 64764855
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
1-[(2-cyano-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103760645
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]acetate
CID 63673479
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 64765757
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745130
methyl 3-(2-cyano-5-fluorophenyl)propanoate
CID 165345425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate (CID 129397792) is methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1CCCN1Cc1cc(F)ccc1C#N.
What is the InChIKey of methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate?
The InChIKey is IWAUBSNINGBLJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-20-15(19)8-14-3-2-6-18(14)10-12-7-13(16)5-4-11(12)9-17/h4-5,7,14H,2-3,6,8,10H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate has a molecular weight of 276.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 129397792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).