3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid

C7H12N2O2 — CID 79896873

IUPAC3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid
SMILESNC1CCN(C=CC(=O)O)C1
InChIInChI=1S/C7H12N2O2/c8-6-1-3-9(5-6)4-2-7(10)11/h2,4,6H,1,3,5,8H2,(H,10,11)
InChIKeyHPLKVTLRGDWJSD-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.38
Rot. Bonds2

About 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid

3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 79896873) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid
PubChem CID79896873
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid
SMILESNC1CCN(C=CC(=O)O)C1
InChIInChI=1S/C7H12N2O2/c8-6-1-3-9(5-6)4-2-7(10)11/h2,4,6H,1,3,5,8H2,(H,10,11)
InChIKeyHPLKVTLRGDWJSD-UHFFFAOYSA-N
XLogP-0.38
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
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 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid (CID 79896873) is 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid is NC1CCN(C=CC(=O)O)C1.
What is the InChIKey of 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is HPLKVTLRGDWJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c8-6-1-3-9(5-6)4-2-7(10)11/h2,4,6H,1,3,5,8H2,(H,10,11).
What are the key properties of 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid?
3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 156.19 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 79896873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).