(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid

C9H15NO2 — CID 117267590

IUPAC(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid
SMILESCN1CCCC1/C=C\CC(=O)O
InChIInChI=1S/C9H15NO2/c1-10-7-3-5-8(10)4-2-6-9(11)12/h2,4,8H,3,5-7H2,1H3,(H,11,12)/b4-2-
InChIKeyHAVSUSLTFWCHAN-RQOWECAXSA-N
MW169.22 g/mol
LogP1.11
Rot. Bonds3

About (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid

(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid (PubChem CID 117267590) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid
PubChem CID117267590
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid
SMILESCN1CCCC1/C=C\CC(=O)O
InChIInChI=1S/C9H15NO2/c1-10-7-3-5-8(10)4-2-6-9(11)12/h2,4,8H,3,5-7H2,1H3,(H,11,12)/b4-2-
InChIKeyHAVSUSLTFWCHAN-RQOWECAXSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(1-methylpiperidin-2-yl)but-3-enoic acid
CID 117267642
(Z)-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-amine
CID 117265759
(Z)-4-(1-methylpiperidin-3-yl)but-3-enoic acid
CID 117267539
(2S)-1-methyl-2-[(E)-prop-1-enyl]pyrrolidine
CID 155396519
(Z)-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enoic acid
CID 170967279
(E)-4-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]hex-1-en-3-one
CID 137471242
sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide
CID 158394388
(E)-2-[(2R)-1-methylpiperidin-2-yl]ethenol
CID 163529259
(2R)-2-[(E)-2-methoxyethenyl]-1-methylpyrrolidine
CID 126669652
(Z)-5-(1-methylpiperidin-4-yl)pent-3-enoic acid
CID 117267490
(2R)-2-(3-hydroxyprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69317593
(NZ)-N-[(1-methylpyrrolidin-2-yl)methylidene]hydroxylamine
CID 91392408

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
The IUPAC name of (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid (CID 117267590) is (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
The canonical SMILES for (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid is CN1CCCC1/C=C\CC(=O)O.
What is the InChIKey of (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
The InChIKey is HAVSUSLTFWCHAN-RQOWECAXSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-7-3-5-8(10)4-2-6-9(11)12/h2,4,8H,3,5-7H2,1H3,(H,11,12)/b4-2-.
What are the key properties of (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid?
(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid is sourced from PubChem (CID 117267590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).