methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate

C20H19ClN2O2 — CID 66818981

IUPACmethyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C1CN(Cc2ccccc2)CC1C#N
InChIInChI=1S/C20H19ClN2O2/c1-25-20(24)18-9-16(21)7-8-17(18)19-13-23(12-15(19)10-22)11-14-5-3-2-4-6-14/h2-9,15,19H,11-13H2,1H3
InChIKeyKKQWZCVFXBIXHM-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate

methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate (PubChem CID 66818981) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
PubChem CID66818981
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Namemethyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C1CN(Cc2ccccc2)CC1C#N
InChIInChI=1S/C20H19ClN2O2/c1-25-20(24)18-9-16(21)7-8-17(18)19-13-23(12-15(19)10-22)11-14-5-3-2-4-6-14/h2-9,15,19H,11-13H2,1H3
InChIKeyKKQWZCVFXBIXHM-UHFFFAOYSA-N
XLogP3.87
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate
CID 66819057
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 4991366
methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate
CID 58266903
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
CID 54673688
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
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
bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate
CID 70374571
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate
CID 176561796

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate?
The IUPAC name of methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate (CID 66818981) is methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate.
What is the SMILES notation for methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate?
The canonical SMILES for methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1C1CN(Cc2ccccc2)CC1C#N.
What is the InChIKey of methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate?
The InChIKey is KKQWZCVFXBIXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-25-20(24)18-9-16(21)7-8-17(18)19-13-23(12-15(19)10-22)11-14-5-3-2-4-6-14/h2-9,15,19H,11-13H2,1H3.
What are the key properties of methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate?
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate has a molecular weight of 354.84 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate is sourced from PubChem (CID 66818981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).