methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate

C16H20N2O2 — CID 58266903

IUPACmethyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate
SMILESCOC(=O)CCC1CN(Cc2ccccc2)CC1C#N
InChIInChI=1S/C16H20N2O2/c1-20-16(19)8-7-14-11-18(12-15(14)9-17)10-13-5-3-2-4-6-13/h2-6,14-15H,7-8,10-12H2,1H3
InChIKeyRRJXYJTYVUOULB-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.21
Rot. Bonds5

About methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate

methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate (PubChem CID 58266903) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate
PubChem CID58266903
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate
SMILESCOC(=O)CCC1CN(Cc2ccccc2)CC1C#N
InChIInChI=1S/C16H20N2O2/c1-20-16(19)8-7-14-11-18(12-15(14)9-17)10-13-5-3-2-4-6-13/h2-6,14-15H,7-8,10-12H2,1H3
InChIKeyRRJXYJTYVUOULB-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
CID 58266905
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate
CID 66819057
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
CID 70849294
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
methyl 2-(4-benzoyl-1-benzyl-5-ethylpiperidin-3-yl)acetate
CID 102081555
(3R)-1-benzyl-3-ethylpiperidine-4-carbonitrile
CID 178171793
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397
1-benzylazetidine-3-carbonitrile
CID 19814762
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate?
The IUPAC name of methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate (CID 58266903) is methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate is COC(=O)CCC1CN(Cc2ccccc2)CC1C#N.
What is the InChIKey of methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate?
The InChIKey is RRJXYJTYVUOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-20-16(19)8-7-14-11-18(12-15(14)9-17)10-13-5-3-2-4-6-13/h2-6,14-15H,7-8,10-12H2,1H3.
What are the key properties of methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate?
methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate has a molecular weight of 272.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 58266903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).