1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid

C10H15NO3 — CID 102775329

IUPAC1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid
SMILESC=CCC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C10H15NO3/c1-3-4-8(12)11-6-5-7(2)9(11)10(13)14/h3,7,9H,1,4-6H2,2H3,(H,13,14)
InChIKeyPGTMVNCRXRFMLI-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.88
Rot. Bonds3

About 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid

1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775329) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775329
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid
SMILESC=CCC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C10H15NO3/c1-3-4-8(12)11-6-5-7(2)9(11)10(13)14/h3,7,9H,1,4-6H2,2H3,(H,13,14)
InChIKeyPGTMVNCRXRFMLI-UHFFFAOYSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.88
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

3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 102780415
3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238
(2S,3S)-3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 130192166
3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775342
3-methyl-1-(2-methylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 102775893
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775466
3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 102775190
1-(2-amino-2-methylpentanoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780398
1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775403
3-methyl-1-[methyl(pent-4-enyl)carbamoyl]piperidine-2-carboxylic acid
CID 107071903
1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775770

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid (CID 102775329) is 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid is C=CCC(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PGTMVNCRXRFMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-4-8(12)11-6-5-7(2)9(11)10(13)14/h3,7,9H,1,4-6H2,2H3,(H,13,14).
What are the key properties of 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid?
1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).