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

C8H13NO2 — CID 79896762

IUPAC3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid
SMILESCC1CCCN1C=CC(=O)O
InChIInChI=1S/C8H13NO2/c1-7-3-2-5-9(7)6-4-8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)
InChIKeyDMWVDWZTQGDYAY-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.07
Rot. Bonds2

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

3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 79896762) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid
PubChem CID79896762
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid
SMILESCC1CCCN1C=CC(=O)O
InChIInChI=1S/C8H13NO2/c1-7-3-2-5-9(7)6-4-8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)
InChIKeyDMWVDWZTQGDYAY-UHFFFAOYSA-N
XLogP1.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylpiperidin-1-yl)prop-2-enoic acid
CID 79896258
3-(2,6-dimethylpiperidin-1-yl)prop-2-enoic acid
CID 79889608
methyl 3-(2-methylazepan-1-yl)prop-2-enoate
CID 79897147
(E)-3-[(2R)-2-methylpyrrolidin-1-yl]prop-2-enal
CID 134850692
(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid
CID 102884422
ethane;2-methylpyrrolidine-1-carbaldehyde
CID 177315996
(2R)-2-methyl-1-[(E)-2-phenylethenyl]pyrrolidine
CID 134863569
(E)-3-piperidin-1-ylprop-2-enoic acid
CID 21292232
(E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid
CID 81204385
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid
CID 79896090
(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 83026396

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid (CID 79896762) is 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid is CC1CCCN1C=CC(=O)O.
What is the InChIKey of 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is DMWVDWZTQGDYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7-3-2-5-9(7)6-4-8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11).
What are the key properties of 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid?
3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 79896762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).