3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid

C12H21NO2 — CID 117268363

IUPAC3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCN(C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-9(2)13-5-4-11(8-13)6-10(3)7-12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKeyQVNNSXDVOIHFJO-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds5

About 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid

3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid (PubChem CID 117268363) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid
PubChem CID117268363
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCN(C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-9(2)13-5-4-11(8-13)6-10(3)7-12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKeyQVNNSXDVOIHFJO-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
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

(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid
CID 137489748
4-[2-(2-Methylpyrrolidin-1-yl)ethyl]heptanoic acid
CID 79680348
3-(3,5-Dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 103277818
3-(1-Methylpyrrolidin-3-yl)but-3-enoic acid
CID 117268248
3-(1-Ethylpyrrolidin-3-yl)but-3-enoic acid
CID 117268251
3-(1-Propan-2-ylpyrrolidin-3-yl)but-3-enoic acid
CID 117268252
3-(1-Propan-2-ylpiperidin-4-yl)but-3-enoic acid
CID 117268307
3-(Pyrrolidin-3-ylmethyl)but-3-enoic acid
CID 117268358
3-[(1-Methylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268359
Methyl 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoate
CID 117268361
3-[(1-Ethylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268362
Methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate
CID 117268364

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid?
The IUPAC name of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid (CID 117268363) is 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid.
What is the SMILES notation for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid?
The canonical SMILES for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid is C=C(CC(=O)O)CC1CCN(C(C)C)C1.
What is the InChIKey of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid?
The InChIKey is QVNNSXDVOIHFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)13-5-4-11(8-13)6-10(3)7-12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid?
3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoic acid is sourced from PubChem (CID 117268363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).