2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid

C15H18N2O2 — CID 65067951

IUPAC2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(c1cccc(C#N)c1)N1CCCC1CC(=O)O
InChIInChI=1S/C15H18N2O2/c1-11(13-5-2-4-12(8-13)10-16)17-7-3-6-14(17)9-15(18)19/h2,4-5,8,11,14H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyXLLWHJDAHWVYCV-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.56
Rot. Bonds4

About 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid

2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 65067951) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
PubChem CID65067951
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(c1cccc(C#N)c1)N1CCCC1CC(=O)O
InChIInChI=1S/C15H18N2O2/c1-11(13-5-2-4-12(8-13)10-16)17-7-3-6-14(17)9-15(18)19/h2,4-5,8,11,14H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyXLLWHJDAHWVYCV-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[1-(3-hydroxyphenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65068061
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242
2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067867
2-[1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067851
2-[1-[1-(4-ethoxyphenyl)ethyl]piperidin-2-yl]acetic acid
CID 65062930
3-[1-(3-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63991329
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884
2-[1-[1-(4-propylphenyl)ethyl]piperidin-2-yl]acetic acid
CID 65063084
3-[1-[2-(aminomethyl)pyrrolidin-1-yl]ethyl]phenol
CID 115311592
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65068157
3-[1-(4-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63990737

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid (CID 65067951) is 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid is CC(c1cccc(C#N)c1)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is XLLWHJDAHWVYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(13-5-2-4-12(8-13)10-16)17-7-3-6-14(17)9-15(18)19/h2,4-5,8,11,14H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid?
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 65067951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).