2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid

C16H16N2O3 — CID 61371083

IUPAC2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
SMILESN#Cc1ccc(C=CC(=O)N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C16H16N2O3/c17-11-13-5-3-12(4-6-13)7-8-15(19)18-9-1-2-14(18)10-16(20)21/h3-8,14H,1-2,9-10H2,(H,20,21)
InChIKeyIGOMPATXNIAEQL-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.04
Rot. Bonds4

About 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid

2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61371083) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
PubChem CID61371083
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
SMILESN#Cc1ccc(C=CC(=O)N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C16H16N2O3/c17-11-13-5-3-12(4-6-13)7-8-15(19)18-9-1-2-14(18)10-16(20)21/h3-8,14H,1-2,9-10H2,(H,20,21)
InChIKeyIGOMPATXNIAEQL-UHFFFAOYSA-N
XLogP2.04
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid (CID 61371083) is 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid is N#Cc1ccc(C=CC(=O)N2CCCC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is IGOMPATXNIAEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-11-13-5-3-12(4-6-13)7-8-15(19)18-9-1-2-14(18)10-16(20)21/h3-8,14H,1-2,9-10H2,(H,20,21).
What are the key properties of 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 284.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).