3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid

C11H18N2O3 — CID 102780415

IUPAC3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESC=CCNCC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-5-12-7-9(14)13-6-4-8(2)10(13)11(15)16/h3,8,10,12H,1,4-7H2,2H3,(H,15,16)
InChIKeyQIIOMRISCMDILO-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.08
Rot. Bonds5

About 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 102780415) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID102780415
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESC=CCNCC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-5-12-7-9(14)13-6-4-8(2)10(13)11(15)16/h3,8,10,12H,1,4-7H2,2H3,(H,15,16)
InChIKeyQIIOMRISCMDILO-UHFFFAOYSA-N
XLogP0.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid
CID 102775329
3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238
(2S,3S)-3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 130192166
1-[2-(prop-2-enylamino)acetyl]piperidine-4-carboxylic acid
CID 79279797
(2R,4R)-4-hydroxy-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 79278601
1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone
CID 79279882
3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775342
3-methyl-1-[2-(propan-2-ylamino)acetyl]piperidine-2-carboxylic acid
CID 107068836
1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775466
1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxamide
CID 79285269
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
3-methyl-1-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 102780415) is 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid is C=CCNCC(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QIIOMRISCMDILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-12-7-9(14)13-6-4-8(2)10(13)11(15)16/h3,8,10,12H,1,4-7H2,2H3,(H,15,16).
What are the key properties of 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102780415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).