methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate

C20H19FN2O2 — CID 66819057

IUPACmethyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1[C@H]1CN(Cc2ccccc2)C[C@H]1C#N
InChIInChI=1S/C20H19FN2O2/c1-25-20(24)19-16(8-5-9-18(19)21)17-13-23(12-15(17)10-22)11-14-6-3-2-4-7-14/h2-9,15,17H,11-13H2,1H3/t15-,17+/m1/s1
InChIKeyPVTOJELYAAALGN-WBVHZDCISA-N
MW338.38 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate

methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate (PubChem CID 66819057) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate
PubChem CID66819057
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Namemethyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1[C@H]1CN(Cc2ccccc2)C[C@H]1C#N
InChIInChI=1S/C20H19FN2O2/c1-25-20(24)19-16(8-5-9-18(19)21)17-13-23(12-15(17)10-22)11-14-6-3-2-4-7-14/h2-9,15,17H,11-13H2,1H3/t15-,17+/m1/s1
InChIKeyPVTOJELYAAALGN-WBVHZDCISA-N
XLogP3.35
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate
CID 58266903
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 4991366
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
CID 154371099
methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
CID 54673688
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-fluoro-6-methoxybenzamide
CID 125169754
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate (CID 66819057) is methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1[C@H]1CN(Cc2ccccc2)C[C@H]1C#N.
What is the InChIKey of methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate?
The InChIKey is PVTOJELYAAALGN-WBVHZDCISA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-25-20(24)19-16(8-5-9-18(19)21)17-13-23(12-15(17)10-22)11-14-6-3-2-4-7-14/h2-9,15,17H,11-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate?
methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate has a molecular weight of 338.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate is sourced from PubChem (CID 66819057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).